GENERAL INFO
Title:
dsty-aacb
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/308040
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:
-775.782609258
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1309
-0.1080
-0.0880
1.1394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.1606
-103.2016
-80.1623
10.2571
-1.2592
11.7970
JOB
|
Energies
Energy
Value
Units
SCF Done:
-775.782609258
Eh
Zero-point correction
0.213739
Eh
Thermal correction to Energy
0.228154
Eh
Thermal correction to Enthalpy
0.229098
Eh
Thermal correction to Gibbs Free Energy
0.169283
Eh
Sum of electronic and zero-point Energies
-775.568871
Eh
Sum of electronic and thermal Energies
-775.554455
Eh
Sum of electronic and thermal Enthalpies
-775.553511
Eh
Sum of electronic and thermal Free Energies
-775.613326
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.9559
34.1927
44.9640
53.7882
64.4997
78.1155
87.4836
188.1263
195.2386
241.8374
289.9372
305.7991
333.5343
412.4903
448.9504
467.3435
509.2270
546.3585
583.8332
612.7734
628.2135
668.1538
686.2366
716.2665
775.6428
823.5777
840.3045
866.7140
940.6579
959.5878
986.3582
998.9171
1015.0805
1015.8724
1029.2339
1051.1241
1057.2093
1059.4246
1072.8971
1101.0092
1120.6500
1140.5207
1174.3092
1197.5948
1220.7752
1262.5750
1286.7249
1317.5284
1336.4598
1353.1039
1375.8465
1388.6031
1393.5936
1411.2934
1436.0062
1443.9457
1453.3097
1454.5362
1488.6687
1535.6212
1655.6015
1675.7558
1805.6146
3081.3518
3097.4965
3117.1053
3153.1968
3163.6557
3164.9594
3200.6646
3206.3783
3209.1742
3217.6409
3225.3714
3232.8292
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1309
-0.1080
-0.0880
1.1394
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.1606
-103.2016
-80.1623
10.2571
-1.2592
11.7970
Report data
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