GENERAL INFO

Title: 000143386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 F 4 N 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: -814.034899134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.0459 -0.0003 4.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5417 -76.8258 -74.5921 -0.0009 -0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -814.034899134 Eh
Zero-point correction 0.087676 Eh
Thermal correction to Energy 0.098037 Eh
Thermal correction to Enthalpy 0.098982 Eh
Thermal correction to Gibbs Free Energy 0.051120 Eh
Sum of electronic and zero-point Energies -813.947223 Eh
Sum of electronic and thermal Energies -813.936862 Eh
Sum of electronic and thermal Enthalpies -813.935918 Eh
Sum of electronic and thermal Free Energies -813.983779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.0459 -0.0003 4.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5417 -76.6229 -74.5921 -0.0001 -0.0008 0.0004

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