GENERAL INFO
Title:
/3j-brettphos/3j-brettphos-36-ts-rxt-yb 3j-brettphos-36-ts-rxt-yb-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2361
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C45H66BO7PPd
Calculation type:
Geometry optimization TS
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:
-2770.76737913
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3799
4.2443
3.0208
7.4888
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-328.8423
-342.6293
-351.3456
-6.5796
-6.4308
0.2263
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2770.76737913
Eh
Zero-point correction
1.012865
Eh
Thermal correction to Energy
1.073038
Eh
Thermal correction to Enthalpy
1.073982
Eh
Thermal correction to Gibbs Free Energy
0.920967
Eh
Sum of electronic and zero-point Energies
-2769.754514
Eh
Sum of electronic and thermal Energies
-2769.694341
Eh
Sum of electronic and thermal Enthalpies
-2769.693397
Eh
Sum of electronic and thermal Free Energies
-2769.846412
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-136.3257
17.7099
23.8563
27.7621
30.2826
42.7980
45.5881
46.5906
52.5291
54.9823
58.7928
61.3137
64.0944
66.3875
70.8848
72.2445
76.8220
81.9077
88.1135
90.9960
95.8103
97.7102
102.9865
107.6813
111.0340
120.4976
133.8879
135.6892
138.7221
145.8251
152.4207
155.7357
156.7608
159.9704
162.2475
173.8403
182.7203
183.5350
186.7876
194.7862
204.4495
208.4250
213.5677
220.8203
221.5071
227.5688
229.1553
233.6729
239.3706
240.0162
242.3696
249.2887
255.3555
268.9762
271.7987
273.8795
278.9367
287.5074
289.8985
301.8522
309.4742
314.1627
319.0968
319.9482
325.7022
327.3859
331.4208
338.3214
344.2489
352.5569
370.1156
373.1182
377.7222
390.2186
394.4702
399.0796
404.5003
406.5655
410.4618
425.7317
429.1188
431.3020
436.7551
442.6628
444.0080
447.0057
461.4087
471.3589
476.7880
483.0892
485.9342
494.7313
503.7394
510.4298
510.6866
515.7881
535.0871
536.4801
548.2908
550.4030
566.0214
570.7337
590.7977
605.9924
609.2129
614.6238
614.8195
626.5784
644.4692
649.0895
651.0668
652.1828
657.9952
695.4437
710.3195
731.1932
737.1619
757.9387
761.2132
765.8287
774.7213
779.8371
780.6059
783.0501
788.8751
794.0843
812.0731
820.7235
821.3032
822.2237
836.7717
840.6606
841.4621
842.8669
853.2090
863.9978
867.4766
877.1726
881.6330
883.7912
884.4793
885.7388
889.5673
891.5072
893.1344
893.9097
896.6914
898.4680
898.9588
899.1162
901.9694
908.3017
911.9233
917.4868
933.8897
934.4163
937.6954
939.9610
942.6268
944.4042
944.8419
971.7248
976.9247
986.5413
989.4076
997.9989
1023.8152
1024.2852
1026.3591
1030.0874
1033.3873
1034.1223
1040.7893
1056.1888
1058.4299
1058.6323
1066.7460
1069.6233
1081.5607
1084.7417
1088.3055
1094.1844
1095.1189
1099.7803
1101.8519
1103.0446
1105.8178
1111.0654
1112.8179
1116.4568
1127.7233
1128.4208
1129.3817
1131.5321
1132.0110
1133.7614
1152.4665
1159.1914
1160.5348
1163.9676
1165.2352
1172.2232
1173.4882
1177.3583
1181.1721
1205.4912
1218.4199
1222.5957
1229.4536
1231.5490
1236.2508
1244.9077
1245.1580
1245.8171
1247.7051
1249.0655
1255.5520
1258.8704
1267.6111
1271.9847
1272.7320
1275.3099
1284.4627
1287.9205
1291.8204
1297.1682
1299.5551
1303.9959
1310.4337
1313.0283
1321.1908
1322.1601
1322.8733
1324.9595
1327.4839
1329.0835
1331.0076
1331.1016
1333.2937
1335.4155
1335.6837
1346.7321
1348.2330
1349.5780
1349.8763
1364.9860
1392.6009
1393.2106
1394.9514
1399.0113
1400.8613
1403.1200
1403.5380
1404.2217
1405.3339
1405.9652
1407.9097
1408.1184
1408.7336
1409.2779
1409.9012
1411.2376
1412.5703
1413.7421
1414.7361
1416.1271
1416.9634
1420.4145
1422.2043
1423.3605
1424.2473
1424.3239
1426.3399
1426.7597
1429.8960
1433.1329
1434.6770
1435.1005
1447.4993
1451.0444
1452.9766
1465.0023
1507.1743
1569.7354
1576.0177
1585.8590
1603.2337
1604.5214
1613.7344
1639.4333
1669.4482
2923.6193
2931.5966
2934.4565
2943.1739
2950.8847
2956.2169
2961.2952
2961.7290
2962.7242
2962.9785
2966.0064
2966.1852
2967.5757
2969.0986
2969.8676
2976.7556
2980.9500
2989.0640
2990.4531
2995.5734
2998.0431
3002.0052
3005.3559
3009.5375
3011.6255
3012.4852
3013.9746
3015.7160
3015.9288
3019.6379
3022.2561
3040.4577
3043.5842
3049.3747
3049.7938
3050.6111
3053.4735
3054.6596
3055.4825
3063.8848
3065.3019
3067.7899
3070.1279
3070.8214
3072.1285
3080.2565
3081.2822
3083.3057
3086.6684
3094.6026
3098.5504
3099.9210
3104.5372
3115.7548
3118.1145
3121.2992
3130.5673
3130.5858
3144.8159
3158.1270
3391.3046
3506.7510
3622.0501
3673.2132
3698.8074
3766.2657
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3799
4.2443
3.0208
7.4888
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-328.8422
-342.6293
-351.3455
-6.5796
-6.4308
0.2263
Report data
This HTML file