GENERAL INFO

Title: 000143384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 F 2 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: -615.717460357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 7.3701 0.0000 7.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5927 -67.6659 -67.6394 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -615.717460357 Eh
Zero-point correction 0.104089 Eh
Thermal correction to Energy 0.112598 Eh
Thermal correction to Enthalpy 0.113542 Eh
Thermal correction to Gibbs Free Energy 0.070172 Eh
Sum of electronic and zero-point Energies -615.613372 Eh
Sum of electronic and thermal Energies -615.604863 Eh
Sum of electronic and thermal Enthalpies -615.603918 Eh
Sum of electronic and thermal Free Energies -615.647288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.3701 0.0000 7.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5927 -67.3586 -67.6394 0.0000 0.0000 0.0000

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