GENERAL INFO
Title:
/3e-pcy3/3e-pcy3-6omee14-et1/3e-pcy3-6omee14-et1-opt 3e_pcy3_6omee14_et1
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5689
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C35H56BO5PPd
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:
-2234.23297067
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9011
-2.1246
-1.4069
4.6596
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-275.7061
-265.6404
-278.9574
-8.0247
-15.9528
9.4038
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2234.23297067
Eh
Zero-point correction
0.840515
Eh
Thermal correction to Energy
0.887374
Eh
Thermal correction to Enthalpy
0.888318
Eh
Thermal correction to Gibbs Free Energy
0.760628
Eh
Sum of electronic and zero-point Energies
-2233.392456
Eh
Sum of electronic and thermal Energies
-2233.345597
Eh
Sum of electronic and thermal Enthalpies
-2233.344652
Eh
Sum of electronic and thermal Free Energies
-2233.472342
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.0192
22.1872
24.8673
32.5208
38.6563
44.3174
47.3764
49.9413
53.7008
58.5352
60.2883
65.2732
72.4398
74.7103
79.7768
85.3284
100.0524
117.2573
127.6901
135.6246
144.6559
156.6799
164.6531
166.3389
173.8204
178.3659
184.7640
188.2572
202.8923
208.9833
213.5576
220.9009
223.4260
225.7142
229.4440
236.2700
243.8229
245.3210
256.0872
260.6308
261.8928
266.8099
294.1750
297.5152
301.8385
307.2509
318.1652
321.7430
331.1029
336.9098
350.3872
355.3767
371.1653
382.9922
386.7585
392.8866
408.0191
411.2616
419.0509
427.5035
432.4570
433.8058
435.2210
439.3232
445.5749
459.5652
474.4654
476.1803
482.4800
499.8926
503.6325
507.9552
514.0888
516.4535
523.8281
541.6478
555.6852
563.8120
578.9181
594.7118
633.2982
654.5129
665.6956
700.9807
706.4232
730.0972
734.1673
743.2119
760.0607
772.9758
775.8075
776.9803
782.1709
792.3154
801.9922
814.4430
815.8313
816.8015
826.4984
834.3968
840.4602
841.6435
844.1525
858.3740
874.7184
877.1453
879.0302
879.8353
883.0315
886.2265
891.8580
892.4067
894.4151
895.0574
898.0306
907.3880
912.6451
913.3897
919.1418
939.2120
940.4137
944.9223
949.4035
956.2875
959.7962
972.0130
979.7766
985.5027
987.3990
992.4790
1022.3662
1026.0394
1030.3087
1032.3689
1034.6663
1039.2628
1040.1324
1046.8341
1055.0770
1057.3569
1058.0620
1064.1099
1087.5060
1088.3920
1091.8337
1093.6814
1094.9240
1110.2715
1112.6199
1124.5766
1127.9384
1137.4480
1141.4619
1153.6361
1155.0934
1159.3273
1161.9109
1163.3938
1165.4188
1167.7919
1171.7140
1175.0258
1203.1237
1206.8130
1211.7733
1222.9549
1232.8797
1235.3484
1236.8839
1240.9591
1241.5004
1243.1537
1247.0872
1247.1956
1249.7705
1263.2337
1264.3865
1266.5247
1270.9640
1276.0879
1289.1145
1296.8514
1299.5585
1300.8509
1303.0011
1311.9962
1315.4110
1319.5099
1320.5264
1324.6744
1324.9648
1325.5652
1329.7865
1330.8937
1331.4594
1332.1169
1333.1540
1334.7529
1336.8690
1338.3185
1342.5936
1375.2356
1389.3889
1395.3619
1397.1228
1398.8190
1399.6451
1400.8611
1402.4348
1402.8310
1403.4173
1403.8434
1405.5023
1406.5016
1406.5760
1408.0546
1409.9729
1412.6057
1412.7481
1414.7875
1418.2945
1420.2906
1422.5872
1423.7772
1424.7406
1425.8048
1426.0114
1428.1443
1438.2296
1440.7589
1459.2550
1495.7188
1560.6422
1598.8048
1639.5972
2928.8917
2939.0125
2941.5834
2945.2410
2947.7914
2948.9408
2950.2796
2952.8097
2953.3576
2955.5111
2956.5514
2959.6878
2960.2040
2965.7560
2966.8187
2967.4333
2967.9083
2968.3064
2973.1962
2974.2874
2975.4919
2978.3893
2985.5056
3003.8112
3009.7914
3014.2910
3015.9980
3016.0291
3017.0422
3017.1147
3018.8036
3021.8045
3022.4844
3023.9200
3024.3076
3029.2451
3030.7918
3038.8420
3040.0811
3054.8694
3061.0332
3061.9756
3062.9338
3069.4243
3075.6726
3082.6716
3086.4302
3087.2198
3087.7917
3101.4181
3113.9589
3121.3624
3129.6003
3149.2591
3646.0087
3698.5749
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9011
-2.1246
-1.4069
4.6596
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-275.7061
-265.6404
-278.9573
-8.0247
-15.9528
9.4038
Report data
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