GENERAL INFO

Title: 000148644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 F 6 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -789.043148127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1908 1.3629 3.3597 4.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7950 -58.3868 -52.1813 -3.5914 -3.1422 3.0569

JOB |

Energies

Energy Value Units
SCF Done: -789.043129307 Eh
Zero-point correction 0.057207 Eh
Thermal correction to Energy 0.067153 Eh
Thermal correction to Enthalpy 0.068097 Eh
Thermal correction to Gibbs Free Energy 0.021302 Eh
Sum of electronic and zero-point Energies -788.985923 Eh
Sum of electronic and thermal Energies -788.975976 Eh
Sum of electronic and thermal Enthalpies -788.975032 Eh
Sum of electronic and thermal Free Energies -789.021827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0187 1.6952 -3.3161 4.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2061 -57.7175 -52.4350 3.6868 -2.7117 -3.7931

Report data Creative Commons License
This HTML file Creative Commons License