GENERAL INFO
Title:
/Bach_eth_system Bach_eth_TT_VTS1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216555
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Guo, Wentao
Formula:
C19H23BrO10Rh2
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4280.75803645
Eh
Zero-point correction
0.404158
Eh
Thermal correction to Energy
0.440450
Eh
Thermal correction to Enthalpy
0.441395
Eh
Thermal correction to Gibbs Free Energy
0.331769
Eh
Sum of electronic and zero-point Energies
-4280.353878
Eh
Sum of electronic and thermal Energies
-4280.317586
Eh
Sum of electronic and thermal Enthalpies
-4280.316642
Eh
Sum of electronic and thermal Free Energies
-4280.426268
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-478.6193
15.5801
31.0246
34.0365
35.6936
36.2381
41.0911
43.7365
48.2324
59.5088
62.3625
64.4050
66.2472
71.7129
80.1076
95.8467
106.4697
110.2791
122.8531
125.5575
131.6066
135.7947
156.2163
162.1080
176.8346
181.0254
209.0662
215.2413
216.4843
220.4940
236.6676
238.8353
241.6918
242.0479
249.8281
269.9978
285.0885
285.9499
290.0069
301.6589
312.2466
317.1205
320.0374
328.0686
356.9582
370.3487
371.8260
387.8284
448.6611
485.6171
515.5036
557.4389
572.5876
573.2343
583.8339
586.9121
593.2665
606.8281
620.0061
622.5924
623.7207
657.4703
686.3960
697.3599
699.8045
716.4935
723.6285
726.8161
737.5749
759.3816
774.3833
796.3656
866.6564
889.8748
898.5463
947.2210
952.1491
953.6001
962.6490
963.8207
967.1003
998.0851
1016.6112
1036.6746
1053.2101
1054.7308
1055.4255
1056.8587
1065.7642
1075.4791
1077.4281
1077.6418
1078.6756
1085.8609
1124.7314
1135.4027
1167.2245
1196.3099
1210.9048
1235.7958
1283.3566
1292.2019
1311.4181
1337.1130
1358.9522
1380.5676
1400.1923
1401.5861
1402.2794
1405.8847
1414.8917
1455.2347
1457.0830
1458.3672
1459.0272
1465.8851
1474.8467
1482.1757
1488.5518
1489.5095
1491.3488
1494.8813
1504.2337
1505.1005
1506.6259
1510.0494
1515.9731
1527.2067
1539.6676
1577.6819
1579.4357
1609.5444
1609.9548
1640.8708
1670.4511
1879.8508
1981.7212
3004.0119
3065.2016
3066.2324
3067.5053
3068.5830
3073.2702
3091.3348
3129.5163
3130.1481
3133.9968
3136.1610
3137.2497
3141.4921
3173.7028
3175.8436
3176.0107
3177.0139
3185.9200
3195.5188
3210.7867
3225.8776
3243.3652
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4243
1.9602
-0.8713
5.8330
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.3853
-197.3451
-223.0887
7.6241
7.0038
-8.4103
Report data
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