GENERAL INFO

Title: 000009668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 2 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: -425.894865103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0002 0.0154 0.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4777 -37.1208 -28.7953 1.1400 0.0028 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -425.894863923 Eh
Zero-point correction 0.020836 Eh
Thermal correction to Energy 0.026386 Eh
Thermal correction to Enthalpy 0.027331 Eh
Thermal correction to Gibbs Free Energy -0.009829 Eh
Sum of electronic and zero-point Energies -425.874027 Eh
Sum of electronic and thermal Energies -425.868478 Eh
Sum of electronic and thermal Enthalpies -425.867533 Eh
Sum of electronic and thermal Free Energies -425.904692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0001 0.0154 0.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3991 -37.1993 -28.7953 1.1149 -0.0028 0.0009

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