GENERAL INFO
Title:
dsty-acbb
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/308025
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:
-775.784617250
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3254
0.9210
-3.4721
3.8289
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.8797
-87.1997
-86.9100
-13.0324
1.1193
-11.0835
JOB
|
Energies
Energy
Value
Units
SCF Done:
-775.784617250
Eh
Zero-point correction
0.213642
Eh
Thermal correction to Energy
0.228115
Eh
Thermal correction to Enthalpy
0.229059
Eh
Thermal correction to Gibbs Free Energy
0.168961
Eh
Sum of electronic and zero-point Energies
-775.570975
Eh
Sum of electronic and thermal Energies
-775.556502
Eh
Sum of electronic and thermal Enthalpies
-775.555558
Eh
Sum of electronic and thermal Free Energies
-775.615656
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.7310
38.7391
49.3986
55.8516
70.5284
75.6117
85.6412
169.2042
194.3201
237.4119
263.4460
315.1296
334.5400
412.0260
447.8562
464.4700
537.4128
542.7083
575.8830
606.0358
627.3932
635.9402
679.6684
714.8556
778.4948
824.2656
866.4070
879.6821
934.9996
942.6001
985.3926
999.2556
1015.7798
1017.3407
1028.5615
1053.2681
1057.3764
1058.4837
1088.5458
1110.2085
1129.0993
1139.7938
1173.7297
1194.5327
1229.3962
1261.0158
1275.2724
1292.4064
1335.8346
1362.0338
1373.0600
1388.1365
1393.8515
1408.2214
1432.1028
1444.1795
1448.3102
1455.9971
1490.2317
1535.4815
1656.5804
1675.7223
1807.8827
3081.7180
3094.5338
3124.6940
3154.4027
3164.2876
3168.2852
3202.5345
3206.8136
3208.1828
3216.1822
3223.7997
3232.2225
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3254
0.9210
-3.4721
3.8289
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.8797
-87.1997
-86.9100
-13.0324
1.1193
-11.0835
Report data
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