GENERAL INFO

Title: 000136182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 F 4 N 2 O 4
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: -884.867620409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0005 0.0004 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8791 -71.9149 -64.1464 -0.0719 -3.1920 0.1619

JOB |

Energies

Energy Value Units
SCF Done: -884.867624447 Eh
Zero-point correction 0.042080 Eh
Thermal correction to Energy 0.052779 Eh
Thermal correction to Enthalpy 0.053723 Eh
Thermal correction to Gibbs Free Energy 0.004251 Eh
Sum of electronic and zero-point Energies -884.825544 Eh
Sum of electronic and thermal Energies -884.814846 Eh
Sum of electronic and thermal Enthalpies -884.813902 Eh
Sum of electronic and thermal Free Energies -884.863374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0005 0.0004 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0264 -71.9181 -63.9960 -0.0197 2.9808 -0.0428

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