GENERAL INFO

Title: 000293503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8F12N2O2
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: -1918.18562728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2583 -2.4889 -1.8082 3.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1864 -162.4471 -159.2190 3.4026 13.2372 5.6580

JOB |

Energies

Energy Value Units
SCF Done: -1918.18559560 Eh
Zero-point correction 0.204703 Eh
Thermal correction to Energy 0.232048 Eh
Thermal correction to Enthalpy 0.232993 Eh
Thermal correction to Gibbs Free Energy 0.143827 Eh
Sum of electronic and zero-point Energies -1917.980893 Eh
Sum of electronic and thermal Energies -1917.953547 Eh
Sum of electronic and thermal Enthalpies -1917.952603 Eh
Sum of electronic and thermal Free Energies -1918.041769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2224 0.7650 -3.0072 3.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9983 -166.4102 -154.6211 -5.2023 -11.9011 0.7138

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