GENERAL INFO
Title:
/Bach_eth_system Bach_eth_CT_VTS1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216563
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Guo, Wentao
Formula:
C19H23BrO10Rh2
Calculation type:
Single point Structure
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4280.75412256
Eh
Zero-point correction
0.403558
Eh
Thermal correction to Energy
0.439985
Eh
Thermal correction to Enthalpy
0.440929
Eh
Thermal correction to Gibbs Free Energy
0.330107
Eh
Sum of electronic and zero-point Energies
-4280.350564
Eh
Sum of electronic and thermal Energies
-4280.314137
Eh
Sum of electronic and thermal Enthalpies
-4280.313193
Eh
Sum of electronic and thermal Free Energies
-4280.424016
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-485.7494
15.6236
20.9925
25.2049
31.9228
32.7181
39.5263
40.3911
47.3327
59.4999
62.0779
63.1430
65.4654
70.1088
78.6698
85.0770
108.6933
117.4433
121.3171
125.0685
131.0907
134.9214
154.3856
158.7882
165.3919
187.5513
205.1367
214.0569
215.5017
231.2471
235.9650
239.1723
240.8323
242.7227
250.5195
274.3199
284.4676
285.9161
289.7671
306.6589
311.4098
314.2769
320.6175
338.6223
367.3388
369.4006
372.5737
399.7304
442.6661
475.0115
513.1035
563.7172
571.6897
574.8286
586.6535
590.4703
595.6872
606.8881
620.3054
622.5406
623.5974
652.3699
678.7295
696.0075
699.7806
702.2010
715.6949
723.6759
740.4366
764.1734
771.9947
805.5010
809.2264
864.8477
875.4251
890.1579
951.6072
953.6770
961.9220
962.1810
967.1463
967.9886
996.6952
1015.8813
1038.4937
1052.4123
1054.5425
1054.7515
1055.6554
1074.8897
1076.0971
1076.7932
1077.4210
1078.6620
1092.9997
1120.4458
1147.1044
1167.3628
1198.0079
1210.3303
1281.7145
1300.1167
1311.7890
1340.6737
1387.6933
1392.5454
1399.7415
1401.3962
1402.0208
1405.7455
1426.9228
1455.2789
1457.2252
1457.3867
1459.4125
1465.6836
1475.5153
1482.6792
1489.0928
1489.9915
1492.9330
1496.8185
1503.8932
1504.4397
1506.4670
1506.9242
1515.7824
1532.8214
1537.6988
1577.8099
1580.0190
1608.4382
1609.5964
1640.6677
1671.2312
1888.9011
2096.7982
2993.9677
3065.4717
3067.6321
3067.9129
3068.8792
3073.1269
3105.3634
3130.2049
3132.4365
3134.4502
3136.7192
3143.7867
3148.8879
3153.0282
3174.9181
3175.8671
3176.0228
3176.8902
3194.8939
3210.1909
3225.5454
3248.3986
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.1477
1.1236
-1.5543
6.4399
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-220.7223
-206.6895
-211.3562
5.1607
5.6826
-14.7268
Report data
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