GENERAL INFO

Title: 000196975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -500.526445013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3935 -1.5655 0.0000 2.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8791 -57.3006 -65.9919 -8.4117 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -500.526445362 Eh
Zero-point correction 0.124614 Eh
Thermal correction to Energy 0.132350 Eh
Thermal correction to Enthalpy 0.133294 Eh
Thermal correction to Gibbs Free Energy 0.091997 Eh
Sum of electronic and zero-point Energies -500.401832 Eh
Sum of electronic and thermal Energies -500.394096 Eh
Sum of electronic and thermal Enthalpies -500.393151 Eh
Sum of electronic and thermal Free Energies -500.434448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3906 -1.5681 0.0000 2.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7289 -57.3419 -65.9919 -8.4732 -0.0003 0.0001

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