GENERAL INFO

Title: 000067888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 F 6 O 2
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: -902.244410728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1813 1.7247 -0.0028 2.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1194 -69.1927 -64.7667 -5.1197 0.0002 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -902.244410099 Eh
Zero-point correction 0.066524 Eh
Thermal correction to Energy 0.076565 Eh
Thermal correction to Enthalpy 0.077509 Eh
Thermal correction to Gibbs Free Energy 0.029559 Eh
Sum of electronic and zero-point Energies -902.177886 Eh
Sum of electronic and thermal Energies -902.167845 Eh
Sum of electronic and thermal Enthalpies -902.166901 Eh
Sum of electronic and thermal Free Energies -902.214851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2053 1.7080 -0.0003 2.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0206 -69.2358 -64.7666 -5.2180 -0.0016 0.0020

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