GENERAL INFO

Title: 000137578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 F 8 N 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: -1443.69501368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 -0.2895 0.0410 0.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1583 -131.2359 -153.5987 0.7179 5.0033 0.1490

JOB |

Energies

Energy Value Units
SCF Done: -1443.69501376 Eh
Zero-point correction 0.173515 Eh
Thermal correction to Energy 0.196397 Eh
Thermal correction to Enthalpy 0.197341 Eh
Thermal correction to Gibbs Free Energy 0.116122 Eh
Sum of electronic and zero-point Energies -1443.521498 Eh
Sum of electronic and thermal Energies -1443.498617 Eh
Sum of electronic and thermal Enthalpies -1443.497673 Eh
Sum of electronic and thermal Free Energies -1443.578892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 -0.0424 0.2893 0.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1781 -153.5817 -131.2204 5.1060 0.7903 0.0537

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