GENERAL INFO

Title: 000242722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6FN
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: -386.355764487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 4.0083 -0.0029 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3572 -48.5888 -47.6589 1.9830 0.0001 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -386.355764941 Eh
Zero-point correction 0.105827 Eh
Thermal correction to Energy 0.112753 Eh
Thermal correction to Enthalpy 0.113698 Eh
Thermal correction to Gibbs Free Energy 0.074535 Eh
Sum of electronic and zero-point Energies -386.249938 Eh
Sum of electronic and thermal Energies -386.243012 Eh
Sum of electronic and thermal Enthalpies -386.242067 Eh
Sum of electronic and thermal Free Energies -386.281230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7335 4.0461 0.0002 4.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0654 -48.8974 -47.6589 1.2591 0.0001 0.0002

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