GENERAL INFO
Title:
dsty-acbc
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/308024
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Cambeiro, Xacobe
Formula:
C11H12F2O2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-775.782649905
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5240
-2.0529
-4.1605
4.8832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.1077
-77.3770
-88.8525
-1.9004
3.2968
-5.9388
JOB
|
Energies
Energy
Value
Units
SCF Done:
-775.782649905
Eh
Zero-point correction
0.213818
Eh
Thermal correction to Energy
0.228239
Eh
Thermal correction to Enthalpy
0.229183
Eh
Thermal correction to Gibbs Free Energy
0.169031
Eh
Sum of electronic and zero-point Energies
-775.568832
Eh
Sum of electronic and thermal Energies
-775.554411
Eh
Sum of electronic and thermal Enthalpies
-775.553467
Eh
Sum of electronic and thermal Free Energies
-775.613618
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.9002
28.4242
43.0447
48.5011
77.9253
87.4794
90.4749
173.7642
186.8473
241.0489
249.7680
333.9902
374.0908
407.1000
413.9637
488.1940
507.4163
544.4955
594.8945
626.8208
628.2447
658.0097
714.2233
722.7058
772.6321
843.6659
866.4826
878.4465
913.4917
943.9778
965.6718
994.9165
999.6478
1015.7582
1016.6762
1037.2647
1057.3748
1057.9967
1083.9868
1112.5675
1119.8251
1146.9456
1173.8455
1197.0021
1226.8258
1261.7445
1284.5163
1306.5888
1342.2254
1373.9609
1387.4862
1392.9871
1406.9069
1412.7305
1421.6388
1440.9251
1443.4773
1456.0529
1490.4497
1535.8466
1656.2312
1675.7175
1802.6939
3081.3007
3099.3758
3125.5654
3155.5710
3158.0127
3163.9462
3200.8458
3206.4752
3208.4945
3216.6162
3224.1650
3232.2068
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5240
-2.0529
-4.1605
4.8832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.1077
-77.3770
-88.8525
-1.9004
3.2968
-5.9388
Report data
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