GENERAL INFO

Title: 000262906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6F8N4
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: -1476.95320033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2736 -0.0002 1.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8026 -143.7849 -133.2006 -0.0007 2.7714 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1476.95318288 Eh
Zero-point correction 0.177567 Eh
Thermal correction to Energy 0.200486 Eh
Thermal correction to Enthalpy 0.201430 Eh
Thermal correction to Gibbs Free Energy 0.124710 Eh
Sum of electronic and zero-point Energies -1476.775616 Eh
Sum of electronic and thermal Energies -1476.752697 Eh
Sum of electronic and thermal Enthalpies -1476.751753 Eh
Sum of electronic and thermal Free Energies -1476.828473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2736 0.0000 1.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0341 -143.8114 -132.9708 0.0001 3.6693 0.0000

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