GENERAL INFO

Title: 000235932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F2N2O2
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: -767.229454473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8436 -83.1599 -80.2437 -25.9419 -0.0022 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -767.229454517 Eh
Zero-point correction 0.134588 Eh
Thermal correction to Energy 0.146846 Eh
Thermal correction to Enthalpy 0.147790 Eh
Thermal correction to Gibbs Free Energy 0.095648 Eh
Sum of electronic and zero-point Energies -767.094866 Eh
Sum of electronic and thermal Energies -767.082609 Eh
Sum of electronic and thermal Enthalpies -767.081665 Eh
Sum of electronic and thermal Free Energies -767.133807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6855 -85.3178 -80.2436 -25.7135 -0.0022 -0.0005

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