GENERAL INFO
Title:
/3h-ptbu3/3h-ptbu3-6omee07-ts-ec2-ec3/3h-ptbu3-6omee07-ts-ec2-ec3-opt 3h_ptbu3_6omee07_ts_ec2_ec3
Browse item:
https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5549
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Ser, Cher Tian
Formula:
C29H52BO6PPd
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:
-2078.70521778
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7290
-1.7619
-0.0064
3.2484
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.9754
-231.3765
-257.3324
-5.9897
-13.6486
6.3448
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2078.70521778
Eh
Zero-point correction
0.753507
Eh
Thermal correction to Energy
0.800342
Eh
Thermal correction to Enthalpy
0.801286
Eh
Thermal correction to Gibbs Free Energy
0.676573
Eh
Sum of electronic and zero-point Energies
-2077.951710
Eh
Sum of electronic and thermal Energies
-2077.904876
Eh
Sum of electronic and thermal Enthalpies
-2077.903932
Eh
Sum of electronic and thermal Free Energies
-2078.028645
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-62.3881
5.0512
14.8749
29.7682
34.8619
44.0406
54.6672
58.6768
63.8886
78.3582
83.6415
91.8405
99.0851
108.1787
116.5608
118.2481
131.4715
143.1173
148.4048
159.4691
165.3160
175.0399
178.0638
186.1305
196.0032
201.1226
203.8220
214.7716
215.0296
217.8479
225.1794
227.1173
230.2098
231.6803
237.1686
241.9799
250.3007
252.0907
257.8447
259.6512
265.5645
267.6918
275.9054
280.2855
287.2775
290.3883
297.8101
298.8303
305.1251
312.9888
314.9998
317.2302
337.2718
339.9313
343.8655
349.9213
357.0910
359.4142
363.7268
367.2391
373.3982
380.3747
382.4071
386.6449
401.2661
405.5009
408.5148
417.5961
420.0478
423.5959
429.3679
444.3241
458.6647
462.4513
467.8791
471.0118
494.9401
510.1642
512.5555
525.0537
535.3921
543.8964
554.2606
562.1893
567.5788
571.8979
573.9203
622.8406
633.8833
656.1147
661.4181
720.9974
755.6247
772.0538
785.2207
790.4289
798.4109
801.8001
805.0287
806.6348
817.8523
860.2815
868.6436
871.8758
878.3375
884.2776
887.5647
891.3211
894.3628
908.1062
912.1147
912.6478
913.7060
916.9178
918.6468
922.3178
922.3985
931.1545
935.1012
938.0363
941.5751
950.2136
953.4546
956.1869
967.0914
974.7010
985.1374
990.8993
993.6841
997.5114
998.8591
1002.2062
1021.2315
1034.6697
1047.4973
1058.6902
1110.0441
1117.9372
1128.5792
1129.1851
1136.4245
1138.7904
1140.0940
1145.5368
1153.9757
1162.2314
1167.6587
1169.1896
1170.7919
1176.4193
1179.0085
1187.5290
1192.4926
1195.9673
1202.3394
1206.8641
1213.7262
1234.4639
1242.4298
1281.3022
1308.2381
1320.2734
1320.5971
1322.2202
1323.0075
1324.5472
1327.3678
1330.5418
1335.1528
1336.8261
1343.2658
1349.7457
1354.6075
1366.0103
1377.0610
1390.0011
1390.2945
1391.4735
1392.0720
1393.6282
1396.9922
1402.1971
1402.8088
1403.0616
1409.7154
1411.2164
1412.1408
1413.9714
1414.4103
1415.9382
1417.0708
1420.4602
1421.0760
1421.5610
1423.0776
1423.9864
1424.1883
1425.2216
1429.2270
1430.6519
1432.2814
1436.2522
1441.0606
1448.3458
1451.5895
1456.6243
1462.5869
1502.7467
1564.8799
1584.7347
1598.3645
1642.4811
2924.5063
2962.2685
2962.8409
2964.9761
2965.1615
2968.1315
2971.9427
2972.1613
2972.7430
2973.1646
2974.0392
2976.9816
2979.3682
2980.3483
2997.3631
3044.0705
3046.6649
3047.4375
3049.4503
3056.3644
3057.9650
3058.7842
3061.3477
3062.0584
3063.2564
3064.4248
3064.9215
3067.0768
3074.5668
3078.9728
3087.2191
3087.8749
3088.2108
3088.2782
3094.3304
3096.7853
3098.3822
3099.9731
3100.0010
3105.0480
3108.7398
3109.3007
3110.9303
3112.7684
3119.3106
3126.6891
3142.3816
3145.8933
3186.0575
3724.4052
3756.5541
3760.4064
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7290
-1.7619
-0.0064
3.2483
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-243.9756
-231.3768
-257.3324
-5.9895
-13.6486
6.3448
Report data
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