GENERAL INFO
Title:
/vacuum/complexes omerhh2o5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/16434
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 1 H 13 O 6 Rh 1
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:
2 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-607.283768111
Eh
Zero-point correction
0.171042
Eh
Thermal correction to Energy
0.186398
Eh
Thermal correction to Enthalpy
0.187342
Eh
Thermal correction to Gibbs Free Energy
0.131113
Eh
Sum of electronic and zero-point Energies
-607.112726
Eh
Sum of electronic and thermal Energies
-607.097370
Eh
Sum of electronic and thermal Enthalpies
-607.096426
Eh
Sum of electronic and thermal Free Energies
-607.152655
Eh
IR spectrum
Selected frequency:
.... select ....
Base
67.4736
122.2321
127.5783
134.3204
153.4111
163.8787
172.2814
194.2909
196.2605
210.5124
229.8943
234.7144
254.3415
295.0018
306.8910
328.7944
345.8010
354.7281
413.8446
433.0398
435.6054
447.3910
490.2172
539.3193
573.6294
616.0819
637.8727
654.7474
717.8638
742.6677
776.0331
786.2467
822.0075
1035.4837
1159.5630
1176.4438
1456.2882
1482.8535
1525.2626
1663.7378
1667.6902
1673.8036
1680.4362
1697.0248
3010.0816
3084.8947
3098.9108
3563.4712
3576.0218
3628.2780
3636.3155
3666.1959
3694.4623
3715.2093
3720.3217
3730.9327
3756.3041
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1730
-0.3592
-0.8843
3.3135
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-28.9459
-32.8918
-28.5240
3.3227
-1.5922
-0.9528
Report data
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