GENERAL INFO

Title: 000250984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6F8N4
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: -1248.68476897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -6.2074 -0.0016 6.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4160 -99.7942 -95.1871 -0.0060 24.0995 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1248.68476069 Eh
Zero-point correction 0.139002 Eh
Thermal correction to Energy 0.157493 Eh
Thermal correction to Enthalpy 0.158438 Eh
Thermal correction to Gibbs Free Energy 0.093307 Eh
Sum of electronic and zero-point Energies -1248.545759 Eh
Sum of electronic and thermal Energies -1248.527267 Eh
Sum of electronic and thermal Enthalpies -1248.526323 Eh
Sum of electronic and thermal Free Energies -1248.591454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0098 -6.2074 6.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8675 -94.7362 -100.3308 -24.0556 -0.0396 0.0064

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