GENERAL INFO

Title: 000280585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F2N2
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: -616.889404556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1299 0.5742 0.2624 6.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6406 -68.9601 -69.4209 -0.5871 0.0006 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -616.889395220 Eh
Zero-point correction 0.124710 Eh
Thermal correction to Energy 0.135902 Eh
Thermal correction to Enthalpy 0.136846 Eh
Thermal correction to Gibbs Free Energy 0.087285 Eh
Sum of electronic and zero-point Energies -616.764686 Eh
Sum of electronic and thermal Energies -616.753493 Eh
Sum of electronic and thermal Enthalpies -616.752549 Eh
Sum of electronic and thermal Free Energies -616.802110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1215 0.7070 0.0071 6.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7221 -68.9806 -69.4357 -0.8465 0.0385 0.0021

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