GENERAL INFO

Title: 000118472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 1 N 4 O 2
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: -931.985125927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0996 0.0155 -0.0344 6.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8068 -102.3439 -102.8878 -11.5163 -0.5597 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -931.985124889 Eh
Zero-point correction 0.220947 Eh
Thermal correction to Energy 0.236385 Eh
Thermal correction to Enthalpy 0.237330 Eh
Thermal correction to Gibbs Free Energy 0.176658 Eh
Sum of electronic and zero-point Energies -931.764178 Eh
Sum of electronic and thermal Energies -931.748740 Eh
Sum of electronic and thermal Enthalpies -931.747795 Eh
Sum of electronic and thermal Free Energies -931.808467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0993 -0.0484 -0.0661 6.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5687 -102.1073 -102.8876 -11.0581 -0.0149 0.0682

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