GENERAL INFO

Title: 000069664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 4 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: -550.217225322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.5927 0.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9619 -39.2679 -37.2456 0.0000 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -550.217225322 Eh
Zero-point correction 0.023055 Eh
Thermal correction to Energy 0.029088 Eh
Thermal correction to Enthalpy 0.030032 Eh
Thermal correction to Gibbs Free Energy -0.007165 Eh
Sum of electronic and zero-point Energies -550.194170 Eh
Sum of electronic and thermal Energies -550.188137 Eh
Sum of electronic and thermal Enthalpies -550.187193 Eh
Sum of electronic and thermal Free Energies -550.224390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.5927 0.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9618 -39.2679 -37.2693 0.0000 -0.0002 0.0000

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