GENERAL INFO
Title:
dsty-ccab
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/307974
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:
-775.781929202
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0337
-3.1875
-0.6382
3.2510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.9824
-95.0378
-80.1938
-0.0558
-8.3318
5.7512
JOB
|
Energies
Energy
Value
Units
SCF Done:
-775.781929202
Eh
Zero-point correction
0.213934
Eh
Thermal correction to Energy
0.228298
Eh
Thermal correction to Enthalpy
0.229242
Eh
Thermal correction to Gibbs Free Energy
0.170086
Eh
Sum of electronic and zero-point Energies
-775.567995
Eh
Sum of electronic and thermal Energies
-775.553632
Eh
Sum of electronic and thermal Enthalpies
-775.552688
Eh
Sum of electronic and thermal Free Energies
-775.611843
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.4442
44.1916
55.8079
61.3238
63.5428
88.7113
89.6527
169.6555
212.9602
243.5569
267.5546
304.1012
313.0302
414.4544
451.3018
471.9177
535.9299
550.7595
592.2513
602.3118
623.5472
632.4163
667.5677
713.1146
777.8811
801.3351
864.2241
915.8303
936.3555
960.6878
997.4529
997.7695
1015.7499
1016.4905
1041.0245
1043.1493
1057.4158
1064.3973
1072.8273
1096.8764
1123.8004
1144.8464
1173.9957
1198.8436
1231.9145
1243.9979
1284.8225
1313.3150
1341.1848
1376.4703
1381.6131
1390.2456
1398.5314
1411.5302
1439.0981
1445.7382
1453.7633
1459.7862
1491.8975
1538.5613
1656.9226
1677.4891
1799.5091
3082.3497
3094.5494
3121.4749
3147.0527
3162.4579
3164.6471
3203.8316
3206.7836
3208.1577
3215.6154
3223.6471
3232.3360
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0338
-3.1875
-0.6382
3.2510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.9824
-95.0378
-80.1938
-0.0558
-8.3318
5.7512
Report data
This HTML file