GENERAL INFO
Title:
RhcodCO3H
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194800
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Deng, Chao
Formula:
C9H13O3Rh
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-685.633851405
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0863
0.9926
-1.1158
3.4286
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.7350
-88.4575
-89.1865
5.0071
-5.6174
2.6022
JOB
|
Energies
Energy
Value
Units
SCF Done:
-685.633851405
Eh
Zero-point correction
0.212231
Eh
Thermal correction to Energy
0.224537
Eh
Thermal correction to Enthalpy
0.225481
Eh
Thermal correction to Gibbs Free Energy
0.173314
Eh
Sum of electronic and zero-point Energies
-685.421620
Eh
Sum of electronic and thermal Energies
-685.409314
Eh
Sum of electronic and thermal Enthalpies
-685.408370
Eh
Sum of electronic and thermal Free Energies
-685.460537
Eh
IR spectrum
Selected frequency:
.... select ....
Base
46.7430
79.1101
125.9617
129.0774
163.0105
185.4070
242.2502
261.2340
312.8729
315.3348
372.6727
385.6949
389.3210
467.9930
482.0202
513.2849
574.9215
576.7651
591.4964
692.4701
697.0028
717.8874
790.0816
801.1383
818.4691
831.4962
851.1405
891.8637
901.4449
913.3123
977.5404
995.2469
1003.8404
1014.1959
1032.0952
1078.5300
1092.6470
1101.8584
1167.7366
1194.1541
1207.9788
1228.6309
1238.0475
1253.9554
1267.5952
1324.9548
1336.6996
1363.9140
1368.9094
1390.9294
1404.1548
1472.3691
1473.9949
1496.1849
1524.2918
1538.6652
1544.9284
1545.5343
1686.0897
3007.6788
3008.5350
3045.6142
3052.8548
3067.5104
3067.8667
3091.8176
3099.2071
3112.9830
3114.8644
3128.3248
3132.3054
3781.9648
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0863
0.9925
-1.1158
3.4286
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.7350
-88.4576
-89.1865
5.0071
-5.6174
2.6022
Report data
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