GENERAL INFO
Title:
/Bach_iPr_system Bach_iPr_TA_VTS1
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216570
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C20H25BrO10Rh2
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:
-4320.06430740
Eh
Zero-point correction
0.432659
Eh
Thermal correction to Energy
0.470450
Eh
Thermal correction to Enthalpy
0.471395
Eh
Thermal correction to Gibbs Free Energy
0.358546
Eh
Sum of electronic and zero-point Energies
-4319.631649
Eh
Sum of electronic and thermal Energies
-4319.593857
Eh
Sum of electronic and thermal Enthalpies
-4319.592913
Eh
Sum of electronic and thermal Free Energies
-4319.705761
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-563.7385
12.5990
27.4313
29.4625
38.6719
41.4315
45.5858
46.3067
52.1374
55.6053
58.9849
63.0157
65.5451
68.5888
77.0882
82.6836
94.2730
103.2812
118.3413
127.5052
129.9348
140.7185
154.3691
163.3933
167.8465
183.9172
189.1909
192.6273
207.9090
215.7208
233.5457
238.9883
239.6366
240.9230
242.3417
249.8637
262.0158
279.9291
285.4464
294.2473
297.0102
308.4327
310.5748
323.2860
327.6972
341.0095
353.2819
368.4168
371.3469
382.1851
430.4118
457.1487
468.5731
500.9980
520.0226
568.2793
572.2724
581.0221
587.7361
595.0174
606.3031
619.8240
621.7100
623.3370
657.4570
660.6829
695.5494
697.9998
700.5695
718.3736
725.6296
727.8647
750.5101
778.8876
846.9244
865.6389
896.6495
899.8547
951.6662
952.5210
953.6395
962.6545
966.6222
968.8857
981.2739
987.4932
1006.2084
1040.0402
1047.7051
1053.3352
1053.7685
1056.8537
1057.4208
1075.1056
1076.9636
1077.2354
1078.5812
1087.9486
1111.0766
1155.1385
1166.9357
1192.6964
1209.5829
1211.2733
1213.5109
1274.1713
1302.4799
1330.1995
1331.8718
1337.6301
1371.8315
1400.2782
1402.0605
1403.0457
1406.8301
1424.3663
1447.4922
1455.7158
1458.1797
1458.5227
1463.3568
1466.7223
1472.8128
1487.1462
1489.7055
1490.6485
1494.2475
1506.1697
1506.3643
1508.5154
1509.4469
1512.0547
1517.9717
1523.2274
1535.2966
1549.5418
1576.3401
1580.8658
1608.8686
1610.6597
1640.3750
1670.8619
1905.9104
2252.4680
3042.3264
3048.4526
3064.1735
3065.3919
3066.5015
3066.6067
3108.3798
3113.5307
3114.8749
3129.4336
3130.3923
3130.7051
3135.9613
3137.3105
3139.0273
3147.2672
3173.1043
3176.7590
3177.0424
3177.1636
3194.2944
3210.4882
3228.5608
3277.5628
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0404
1.3459
5.0164
6.5803
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-237.8825
-200.4442
-221.4668
-3.5784
12.1833
0.9550
Report data
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