GENERAL INFO
Title:
/Davies_Me Davies_Me_TA_VTS1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216543
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Guo, Wentao
Formula:
C19H23BrO11Rh2
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:
-4355.95519365
Eh
Zero-point correction
0.407979
Eh
Thermal correction to Energy
0.445635
Eh
Thermal correction to Enthalpy
0.446579
Eh
Thermal correction to Gibbs Free Energy
0.334374
Eh
Sum of electronic and zero-point Energies
-4355.547214
Eh
Sum of electronic and thermal Energies
-4355.509559
Eh
Sum of electronic and thermal Enthalpies
-4355.508615
Eh
Sum of electronic and thermal Free Energies
-4355.620819
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-684.1613
13.9191
23.1527
29.1986
37.4457
42.9254
47.0535
49.8645
54.8998
59.3575
60.3833
67.4337
68.2642
79.5543
81.9676
85.5885
106.9823
116.7869
122.6879
131.5198
136.0135
141.4154
154.5718
164.0520
175.3815
179.4473
183.8150
196.3219
204.8752
207.0028
215.4507
228.9733
236.0690
240.8836
241.8676
246.9364
265.6323
275.2609
276.7864
284.1894
291.2215
295.3513
310.0590
310.2205
324.7719
337.8957
343.2885
367.8398
370.2755
378.9706
432.4425
450.9537
494.4741
507.9197
537.4534
568.7618
571.8098
580.2429
586.6898
593.9075
606.1217
619.7279
621.2156
622.1958
629.2508
650.7086
682.9545
698.4413
699.1820
717.3324
719.4919
725.1533
752.4932
807.3799
851.2770
855.2652
916.1580
928.6925
951.6102
952.3801
962.6885
966.6544
977.5270
978.7496
995.9867
1042.2227
1053.2634
1053.5137
1056.5972
1057.7236
1071.6015
1073.6786
1076.0825
1076.5589
1078.4263
1114.1710
1156.4598
1159.4420
1188.0809
1213.0759
1225.6432
1228.8014
1277.1614
1301.6813
1318.3269
1336.8952
1354.0212
1400.1858
1401.4731
1403.6637
1405.3444
1407.5837
1432.0430
1447.1849
1451.0882
1456.6248
1457.6227
1464.5126
1489.8968
1490.5341
1493.7253
1494.4265
1495.3428
1505.9353
1506.2018
1507.7805
1508.7458
1509.9462
1519.5442
1520.7788
1523.6876
1538.1799
1575.1052
1581.4584
1609.5574
1610.6193
1649.3801
1671.3696
1894.1590
2036.0253
3032.8180
3035.8727
3064.4014
3065.0950
3066.3907
3066.9611
3096.0446
3122.0091
3130.2471
3131.6985
3135.5230
3136.9589
3137.6807
3161.4752
3170.6102
3171.2768
3177.0083
3178.6253
3194.7094
3215.6662
3231.4477
3309.3588
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8307
1.4445
4.9005
5.8408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-237.0522
-211.2619
-211.6415
-7.7480
-4.3600
-9.3191
Report data
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