GENERAL INFO

Title: 000136187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 F 2 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: -353.146975775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0148 1.2183 2.6878 2.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1561 -29.9735 -24.7123 -1.6308 0.7280 -1.9240

JOB |

Energies

Energy Value Units
SCF Done: -353.146985600 Eh
Zero-point correction 0.062978 Eh
Thermal correction to Energy 0.068449 Eh
Thermal correction to Enthalpy 0.069393 Eh
Thermal correction to Gibbs Free Energy 0.034092 Eh
Sum of electronic and zero-point Energies -353.084008 Eh
Sum of electronic and thermal Energies -353.078537 Eh
Sum of electronic and thermal Enthalpies -353.077592 Eh
Sum of electronic and thermal Free Energies -353.112893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0860 0.7971 2.8402 2.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7953 -29.6754 -25.4073 -2.0554 0.7418 -2.6121

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