GENERAL INFO

Title: 000067861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 1 N 1
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: -462.477136189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9198 2.0996 0.0001 4.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2681 -46.7531 -61.9445 1.0280 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -462.477143155 Eh
Zero-point correction 0.119405 Eh
Thermal correction to Energy 0.126630 Eh
Thermal correction to Enthalpy 0.127574 Eh
Thermal correction to Gibbs Free Energy 0.087707 Eh
Sum of electronic and zero-point Energies -462.357738 Eh
Sum of electronic and thermal Energies -462.350513 Eh
Sum of electronic and thermal Enthalpies -462.349569 Eh
Sum of electronic and thermal Free Energies -462.389436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9713 2.0006 0.0001 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9001 -46.8330 -61.9447 1.2700 0.0001 0.0001

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