GENERAL INFO

Title: 000270899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5FN2
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: -516.515198238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6331 -5.0622 0.0003 5.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9252 -59.7874 -64.3190 -6.4501 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -516.515205102 Eh
Zero-point correction 0.111503 Eh
Thermal correction to Energy 0.119244 Eh
Thermal correction to Enthalpy 0.120188 Eh
Thermal correction to Gibbs Free Energy 0.078833 Eh
Sum of electronic and zero-point Energies -516.403702 Eh
Sum of electronic and thermal Energies -516.395961 Eh
Sum of electronic and thermal Enthalpies -516.395017 Eh
Sum of electronic and thermal Free Energies -516.436372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4975 5.0773 0.0003 5.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6437 -60.2273 -64.3193 -6.9864 -0.0002 0.0003

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