GENERAL INFO
Title:
/9b-cptjohnphos/9b-cptjohnphos-12-ts-rxt-t1 9b-cptjohnphos-12-ts-rxt-t1-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/613
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C32H38BO4PPd
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:
-2034.24635176
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0179
3.7031
-0.6252
7.0936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-239.1691
-248.0313
-248.7885
9.5073
-1.6390
-1.1673
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2034.24635176
Eh
Zero-point correction
0.621261
Eh
Thermal correction to Energy
0.659381
Eh
Thermal correction to Enthalpy
0.660325
Eh
Thermal correction to Gibbs Free Energy
0.550653
Eh
Sum of electronic and zero-point Energies
-2033.625091
Eh
Sum of electronic and thermal Energies
-2033.586971
Eh
Sum of electronic and thermal Enthalpies
-2033.586027
Eh
Sum of electronic and thermal Free Energies
-2033.695698
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-48.8832
21.6250
24.8779
33.0578
34.8280
41.9090
44.5919
56.2988
60.3671
62.0647
68.3195
80.6088
83.7951
90.5425
94.8808
101.4792
109.0094
114.3784
121.9332
128.1979
141.3122
165.8064
177.4408
185.9989
189.1662
193.7964
207.7896
219.7815
222.5250
231.7952
237.6600
248.8139
267.1913
286.4261
302.0651
304.2804
307.7858
323.2809
339.4720
343.1028
349.7071
386.8299
388.1829
409.4570
419.7244
425.3258
436.5734
447.8856
476.9597
483.7378
487.6363
501.9626
509.1447
512.6650
520.0365
530.0101
534.8099
536.3015
550.4667
553.4455
590.9118
594.3714
594.6074
609.2197
612.1892
625.8834
649.8080
669.6012
682.2176
682.7733
701.3248
726.3457
739.7596
743.1104
745.3522
747.3181
752.0207
762.9467
768.1747
769.3751
787.3478
819.2339
824.9323
831.6721
837.9703
839.8896
851.3296
858.6429
865.9385
866.8771
886.2179
887.8313
889.2490
900.8773
902.0696
904.1814
907.7293
914.7451
930.2002
930.8233
941.1357
943.0222
945.2260
947.6224
960.9051
966.8078
974.3373
976.1828
978.8301
983.1081
985.5533
992.6678
1000.6081
1003.8410
1013.7411
1022.8194
1027.6031
1029.4724
1029.7561
1039.2689
1040.6073
1068.3874
1070.2296
1072.6846
1074.2518
1082.6208
1107.8757
1115.7412
1120.5917
1123.9777
1131.6981
1136.7366
1138.1061
1141.5884
1149.3088
1153.0294
1159.6620
1168.7345
1185.8624
1191.2642
1194.5584
1215.6826
1217.6276
1220.7076
1222.3306
1231.0068
1235.9759
1239.5513
1240.7751
1249.6063
1263.0364
1267.8497
1273.6330
1275.8452
1280.6597
1287.5352
1292.4162
1294.2526
1302.7533
1321.6218
1323.5414
1350.0221
1369.3365
1398.6430
1399.5043
1401.7601
1404.7872
1407.2213
1408.8393
1414.3145
1414.7884
1415.7435
1423.8698
1430.2512
1432.5440
1436.6838
1450.1158
1451.5176
1488.9606
1505.9273
1573.6857
1575.3601
1590.6893
1601.4097
1602.9390
1617.0859
1637.5864
2962.3724
2968.0738
2980.2535
2982.9802
2983.6234
2984.1435
2991.4901
2992.6732
2999.7171
3012.3297
3021.2669
3036.8061
3040.4667
3044.2120
3045.4966
3054.6041
3056.7860
3059.2322
3077.0018
3091.0652
3100.7309
3106.9297
3108.4217
3114.0285
3115.0313
3115.7732
3118.6686
3124.2380
3126.9279
3130.2575
3134.7236
3138.6107
3143.2004
3149.5988
3659.0811
3667.7755
3732.4395
3746.6284
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0179
3.7030
-0.6252
7.0936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-239.1693
-248.0313
-248.7883
9.5070
-1.6392
-1.1673
Report data
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