GENERAL INFO
Title:
/3m-cyjohnphos/3m-cyjohnphos-6omee19-et3-bpinoh/3m-cyjohnphos-6omee19-et3-bpinoh-opt 3m_cyjohnphos_6omee19_et3_bpinoh
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5381
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C41H56BO6PPd
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:
-2537.57279287
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7136
-3.9596
-4.3377
6.1180
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-288.6157
-299.2888
-328.3438
13.2163
-3.7731
-6.8077
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2537.57279287
Eh
Zero-point correction
0.877351
Eh
Thermal correction to Energy
0.930148
Eh
Thermal correction to Enthalpy
0.931092
Eh
Thermal correction to Gibbs Free Energy
0.788323
Eh
Sum of electronic and zero-point Energies
-2536.695442
Eh
Sum of electronic and thermal Energies
-2536.642645
Eh
Sum of electronic and thermal Enthalpies
-2536.641701
Eh
Sum of electronic and thermal Free Energies
-2536.784469
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.7123
13.6505
15.5911
23.9755
29.0457
34.4014
37.3983
41.7516
43.5502
47.7257
57.3597
59.3380
60.2448
65.4774
68.9477
74.1007
78.8269
82.7869
89.6993
97.1481
100.2985
102.0045
115.5168
121.8814
131.0763
145.4384
153.8177
156.0533
166.7298
173.0319
177.2685
182.7257
189.8890
199.6811
206.9132
213.4660
222.6867
225.6509
227.8402
240.0521
240.8677
250.8010
252.0207
258.7559
265.9999
278.8336
283.8973
285.9810
294.6263
299.5606
304.7726
312.6658
321.3816
328.0933
338.0926
351.0363
356.8739
358.2929
359.1774
365.4325
374.4749
386.6031
396.3175
400.7965
406.4785
418.4698
421.8598
429.1923
432.4989
438.4363
441.0512
445.5176
467.3860
468.3969
491.7695
500.2301
504.5418
510.2700
513.1595
520.3447
524.9246
529.4904
530.8981
553.5447
554.6263
557.3989
569.2095
574.7674
607.7036
612.3978
623.1756
635.9977
655.5317
657.8493
661.7783
668.0463
697.4173
717.4090
718.5579
722.8683
728.8499
740.7373
743.4765
752.0185
759.5409
771.4417
772.9283
782.9007
784.9587
793.1708
797.2100
817.6040
825.2486
832.5773
840.4423
841.7869
843.0713
855.6996
865.7672
869.7127
876.1338
881.0882
883.1811
885.6680
889.7057
892.3429
897.3361
898.6064
900.7440
906.4874
907.3597
910.8135
916.1073
938.2745
940.5102
941.3534
945.7781
951.9060
957.7598
962.2246
965.1549
981.6303
982.9925
984.6108
986.3633
991.6698
993.0605
999.3398
1025.2828
1028.5046
1029.0726
1036.6799
1040.2824
1042.2116
1044.3996
1058.0312
1058.6996
1062.9250
1068.1456
1070.5228
1085.6959
1087.4139
1089.8325
1094.8663
1106.0730
1115.9905
1120.9748
1126.8419
1128.4803
1132.5263
1136.3423
1140.4690
1141.2014
1147.5607
1153.7585
1156.1397
1158.0353
1165.3894
1170.0440
1170.9435
1195.5713
1202.5432
1202.8276
1222.3757
1229.5227
1231.2220
1234.7236
1235.8796
1237.9940
1243.9102
1245.8958
1250.8016
1256.1436
1261.0820
1269.0721
1273.2365
1277.6270
1281.8577
1285.1747
1301.8416
1305.5574
1310.3806
1318.9153
1323.6713
1323.7931
1327.4517
1330.5668
1331.4124
1331.9386
1334.1974
1335.0381
1336.6639
1338.9605
1346.0151
1348.1965
1368.7103
1372.5280
1376.0964
1389.3654
1391.0642
1397.5854
1399.4607
1400.9338
1402.4706
1403.4716
1404.4395
1406.4129
1409.5307
1410.2867
1411.6969
1412.3445
1412.5291
1414.2725
1414.6080
1420.1176
1420.5227
1422.9391
1426.1821
1427.8976
1429.0536
1429.1984
1430.5047
1440.0399
1451.6682
1457.2729
1484.4158
1486.5582
1501.9947
1541.8236
1564.4295
1572.1793
1585.0304
1586.8434
1603.1147
1611.0759
1643.0466
2608.6123
2925.0801
2938.5337
2947.8113
2949.0800
2949.6781
2952.4866
2954.7437
2957.0989
2963.7537
2964.9338
2968.2748
2975.0585
2975.7991
2978.4375
2979.3695
2981.1254
2983.9053
2998.2523
3011.5160
3012.1622
3014.0149
3014.5214
3018.8643
3020.3501
3023.6672
3028.6456
3034.6558
3040.2842
3066.8322
3068.5106
3072.7029
3075.1029
3077.1787
3078.4125
3079.3463
3085.4836
3086.3574
3087.7576
3092.5371
3103.7969
3105.7833
3105.8204
3111.6311
3120.2280
3121.0324
3126.4819
3128.6472
3132.6315
3140.3548
3140.9921
3145.4223
3153.2679
3444.0211
3602.9871
3658.9338
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.7136
-3.9596
-4.3377
6.1180
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-288.6157
-299.2888
-328.3438
13.2163
-3.7731
-6.8076
Report data
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