GENERAL INFO
Title:
/3e-cymephos/3e-cymephos-12-ts-rxt-t1 3e-cymephos-12-ts-rxt-t1-opt
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1263
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C35H44BO4PPd
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:
-2151.96503035
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5649
1.7514
-4.2864
7.2394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-258.1927
-268.1773
-267.5015
4.4100
-3.0863
3.6400
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2151.96503035
Eh
Zero-point correction
0.704740
Eh
Thermal correction to Energy
0.746386
Eh
Thermal correction to Enthalpy
0.747330
Eh
Thermal correction to Gibbs Free Energy
0.630856
Eh
Sum of electronic and zero-point Energies
-2151.260290
Eh
Sum of electronic and thermal Energies
-2151.218644
Eh
Sum of electronic and thermal Enthalpies
-2151.217700
Eh
Sum of electronic and thermal Free Energies
-2151.334174
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-57.6770
17.1137
19.9723
28.3936
33.9348
45.2624
46.5956
51.5783
58.6308
61.4254
67.6111
75.5601
82.9671
83.9742
93.1811
96.0019
110.7832
115.8174
118.5995
126.5224
145.8780
153.6607
161.1430
169.5467
181.1984
187.6989
191.1155
202.4276
209.6742
218.4563
227.1189
232.7085
236.6289
250.6474
264.0063
265.4374
286.1747
287.5485
299.8465
305.7392
324.8755
327.4841
345.1209
345.7792
347.2389
388.5750
391.7052
393.9766
413.6886
418.4898
421.6548
430.9305
432.6382
437.0888
439.9184
457.4597
476.6288
479.1650
483.7281
494.9296
504.4506
509.1904
513.5136
523.2611
526.3365
532.0691
535.3497
550.2300
556.2125
562.6666
598.4127
616.1781
627.8929
652.3268
666.1681
685.0404
716.6910
726.0379
728.0043
734.9439
738.1677
742.9286
746.0580
748.3446
764.6056
767.6400
774.8918
779.7042
788.2002
800.2619
814.3385
821.6901
824.5537
831.2756
840.9706
841.5314
850.5901
858.1879
860.7390
866.6272
875.9454
881.6718
882.5771
884.8686
891.5666
898.3052
911.2734
917.1450
930.8407
935.7569
946.1764
947.5150
966.0904
977.2635
978.4796
981.4407
983.5536
984.7568
986.9250
990.0568
993.4740
1010.2136
1013.9867
1022.7928
1024.2955
1029.1063
1036.8060
1038.1367
1040.8862
1048.8780
1057.4249
1063.3155
1067.9464
1071.4080
1085.1479
1090.8127
1096.4837
1102.8433
1105.8538
1106.7671
1114.4491
1122.5880
1131.1593
1133.8145
1141.2676
1141.4297
1155.9874
1161.0934
1166.9777
1186.9828
1189.8695
1192.8036
1217.1971
1228.2078
1233.5097
1238.0608
1241.4546
1244.5675
1246.1286
1247.4646
1248.8947
1250.7244
1263.6837
1267.4774
1273.5990
1277.2200
1302.2189
1304.0509
1314.2053
1319.7964
1322.3561
1326.4430
1330.7239
1332.0342
1333.6267
1337.0604
1340.2218
1342.5186
1348.7960
1358.4689
1398.1082
1398.7996
1400.0048
1402.7267
1403.6852
1404.6442
1405.5285
1407.2646
1408.6903
1412.1584
1412.7882
1414.2703
1417.5907
1422.8077
1428.6438
1433.8911
1441.5996
1451.5102
1453.5828
1487.2335
1505.6104
1574.7971
1576.0714
1586.6611
1601.4216
1602.8379
1618.0355
1637.0368
2945.5532
2946.4913
2947.5742
2952.5600
2955.0717
2960.0963
2962.5767
2963.1797
2963.5647
2963.7633
2968.2993
2971.0955
2973.8942
2981.2192
3013.4066
3018.0896
3018.4679
3019.1534
3021.3072
3021.9521
3023.9584
3025.3191
3029.6455
3037.9540
3050.8449
3078.4747
3092.5314
3099.3098
3103.7214
3113.2089
3113.2855
3117.2756
3118.0418
3122.3604
3124.5412
3129.8491
3132.3391
3140.1815
3140.5158
3152.2676
3601.6279
3665.7261
3733.5798
3747.4003
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5649
1.7513
-4.2865
7.2394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-258.1927
-268.1775
-267.5015
4.4098
-3.0864
3.6400
Report data
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