GENERAL INFO

Title: 000009584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -386.363885228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 2.0854 -0.0004 2.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7455 -39.0949 -50.8276 5.7607 -0.0015 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -386.363881951 Eh
Zero-point correction 0.106859 Eh
Thermal correction to Energy 0.113690 Eh
Thermal correction to Enthalpy 0.114635 Eh
Thermal correction to Gibbs Free Energy 0.076259 Eh
Sum of electronic and zero-point Energies -386.257023 Eh
Sum of electronic and thermal Energies -386.250192 Eh
Sum of electronic and thermal Enthalpies -386.249247 Eh
Sum of electronic and thermal Free Energies -386.287623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3092 2.0738 0.0004 2.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2938 -39.6418 -50.8275 -5.5817 -0.0015 0.0017

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