GENERAL INFO
Title:
/3o-tbubrettphos/3o-tbubrettphos-06-c2-h2o 3o-tbubrettphos-06-c2-h2o-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2273
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C41H62BO7PPd
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2616.22779464
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4065
1.6197
1.2431
5.7792
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-339.8176
-320.7659
-312.6830
4.0101
-11.6465
0.6193
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2616.23703396
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8617
-0.1093
1.7523
5.1690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-333.8015
-328.3754
-310.0433
-5.4807
-11.0696
-2.7405
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2616.23703396
Eh
Zero-point correction
0.939096
Eh
Thermal correction to Energy
0.998913
Eh
Thermal correction to Enthalpy
0.999857
Eh
Thermal correction to Gibbs Free Energy
0.848489
Eh
Sum of electronic and zero-point Energies
-2615.297938
Eh
Sum of electronic and thermal Energies
-2615.238121
Eh
Sum of electronic and thermal Enthalpies
-2615.237177
Eh
Sum of electronic and thermal Free Energies
-2615.388545
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4184
19.4077
29.3703
30.4664
39.6454
41.9953
47.1178
49.9521
54.6012
59.8732
64.9396
71.5809
72.7232
84.2349
85.8561
93.0110
94.9925
99.4767
104.8367
106.3475
111.4449
114.1731
117.9962
124.6048
127.7124
135.3189
137.1075
143.2798
148.6702
152.6683
166.9342
167.7105
179.5070
184.4395
186.0334
188.3042
193.2590
197.4200
206.6206
208.4026
210.7277
216.9821
219.0568
222.6637
223.5812
232.5234
235.2316
239.5889
250.1011
252.5393
254.0166
255.7182
257.2834
261.8367
264.4170
270.8458
280.0224
282.8324
287.0661
294.4859
299.4541
301.3132
302.6729
305.6878
314.1827
327.0017
329.6499
337.2967
343.4675
353.3106
359.7968
364.2969
375.6432
378.4564
380.4582
386.4250
391.9582
394.8452
397.4199
403.5159
410.1175
412.3337
432.8803
437.4191
438.5540
455.1320
462.1386
470.8622
472.3029
475.2344
478.1880
483.2288
485.0871
493.6534
498.9134
508.2748
516.2348
540.7428
541.8832
555.0576
557.0944
565.0574
574.0481
598.6266
602.7833
606.3140
616.4248
623.7763
628.5539
630.6613
642.6359
649.6736
651.3294
701.0538
713.3693
734.1336
755.3312
759.0002
761.6808
768.0808
772.4042
787.5320
796.5668
807.0827
808.4926
812.1415
820.0732
822.2460
831.7911
837.9837
845.0880
855.7217
872.8248
875.1558
881.0270
883.4303
891.3299
897.4260
897.9707
898.2057
899.0007
900.6984
914.0085
918.7929
920.3638
921.0823
925.3532
931.1122
933.6443
934.5642
935.8874
936.4673
937.4256
940.4828
941.6491
947.1143
957.2643
975.3807
990.9525
998.2645
1000.9216
1006.3365
1013.4215
1024.0994
1036.2201
1040.5248
1046.9427
1049.9910
1051.1198
1076.0983
1078.4060
1089.9243
1096.2922
1098.4272
1101.8152
1111.8089
1112.2708
1128.0141
1129.7328
1130.1675
1131.6422
1132.4137
1133.2170
1135.8886
1139.6960
1148.6350
1150.4429
1158.3942
1165.4453
1168.3996
1180.7905
1189.9491
1197.0527
1198.7364
1201.4388
1201.8582
1215.6655
1218.3417
1239.9740
1244.6599
1256.2892
1273.9665
1276.0499
1281.0156
1284.7049
1287.7475
1288.6213
1290.7365
1314.2435
1315.7144
1321.8001
1322.5757
1324.9505
1327.6220
1329.2791
1330.2552
1330.8702
1332.6460
1345.0914
1348.0838
1349.0980
1352.6436
1357.6328
1360.2989
1380.2406
1384.7956
1389.9956
1394.4854
1396.2680
1400.7624
1402.1698
1402.8597
1403.7277
1406.1274
1407.1016
1408.7791
1409.2895
1409.7934
1411.8240
1412.2299
1415.3438
1417.0472
1419.4690
1419.7437
1421.0087
1421.7248
1422.0263
1424.1633
1424.8428
1427.4248
1428.4099
1430.2433
1430.9657
1432.9577
1434.4813
1434.9271
1438.0213
1440.1138
1442.7074
1448.3053
1450.9085
1458.3654
1497.3438
1572.4610
1574.3029
1583.9080
1586.2899
1601.0279
1617.3622
1631.6286
1650.7362
2924.9012
2931.8827
2962.9252
2963.9439
2965.0698
2967.0101
2968.6083
2969.2771
2971.9660
2972.3631
2972.8066
2974.2208
2975.3466
2977.5428
2979.2926
2999.5203
3002.5785
3013.3906
3023.8917
3042.0415
3048.2041
3051.4896
3052.9691
3055.1338
3055.6478
3056.8237
3056.9317
3058.3162
3061.4574
3061.8162
3064.9322
3067.5795
3078.8517
3084.4343
3084.8133
3086.9506
3087.4383
3093.3874
3097.4940
3098.2389
3100.4588
3105.1929
3106.9645
3107.6195
3108.0070
3110.4273
3118.5385
3119.3799
3122.4246
3123.9858
3127.5439
3131.4104
3139.1465
3148.1150
3156.2408
3162.5040
3299.2213
3402.5452
3661.4282
3709.3465
3754.1508
3764.9066
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8617
-0.1093
1.7523
5.1690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-333.8012
-328.3753
-310.0432
-5.4808
-11.0697
-2.7405
Report data
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