GENERAL INFO

Title: 000070582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -1366.47200200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1247 -131.4932 -131.4927 0.0007 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1366.47206128 Eh
Zero-point correction 0.145332 Eh
Thermal correction to Energy 0.164372 Eh
Thermal correction to Enthalpy 0.165316 Eh
Thermal correction to Gibbs Free Energy 0.099007 Eh
Sum of electronic and zero-point Energies -1366.326729 Eh
Sum of electronic and thermal Energies -1366.307689 Eh
Sum of electronic and thermal Enthalpies -1366.306745 Eh
Sum of electronic and thermal Free Energies -1366.373055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1258 -131.4931 -131.4925 0.0002 0.0004 0.0000

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