GENERAL INFO
Title:
/anion_H 13_anion
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/275270
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C13H15O2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-653.744067585
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8127
3.2947
1.5259
6.8535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.3825
-96.1395
-115.4278
5.0928
6.2824
-4.3526
JOB
|
Energies
Energy
Value
Units
SCF Done:
-653.744067585
Eh
Zero-point correction
0.246807
Eh
Thermal correction to Energy
0.261643
Eh
Thermal correction to Enthalpy
0.262587
Eh
Thermal correction to Gibbs Free Energy
0.206358
Eh
Sum of electronic and zero-point Energies
-653.497261
Eh
Sum of electronic and thermal Energies
-653.482425
Eh
Sum of electronic and thermal Enthalpies
-653.481481
Eh
Sum of electronic and thermal Free Energies
-653.537709
Eh
IR spectrum
Selected frequency:
.... select ....
Base
60.6502
93.0970
103.3855
127.6704
165.4740
182.7829
187.2952
188.3031
220.4626
236.7590
246.3123
259.5699
279.8247
301.1248
319.3764
349.1407
368.1495
432.8571
454.7906
510.1313
529.1057
552.9022
590.6098
601.6403
692.7586
712.6559
764.8607
780.0516
825.2670
874.7451
880.4572
910.4058
913.2442
931.1860
971.4442
1003.2153
1020.6782
1035.8948
1044.2191
1048.9059
1051.4164
1115.3395
1128.1633
1172.8954
1187.4889
1194.9287
1230.2004
1287.7904
1303.8512
1336.5231
1349.0948
1359.7835
1371.7750
1380.9271
1389.3382
1399.6582
1428.8599
1432.3991
1437.3189
1439.2408
1442.1270
1443.1184
1449.9454
1451.9066
1470.6009
1683.7625
1720.9669
1732.5504
1851.0273
2965.5464
2998.3847
3017.3367
3029.3738
3033.6917
3047.6082
3103.6019
3107.2466
3124.0040
3143.9361
3145.4925
3148.7590
3149.6545
3150.3393
3156.1563
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8127
3.2947
1.5259
6.8535
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.3825
-96.1395
-115.4278
5.0928
6.2824
-4.3526
Report data
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