GENERAL INFO

Title: 000141779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 F 4 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: -813.986315240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2510 0.0001 0.0000 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0717 -91.9387 -74.6791 0.0007 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -813.986315239 Eh
Zero-point correction 0.087369 Eh
Thermal correction to Energy 0.097987 Eh
Thermal correction to Enthalpy 0.098931 Eh
Thermal correction to Gibbs Free Energy 0.050807 Eh
Sum of electronic and zero-point Energies -813.898946 Eh
Sum of electronic and thermal Energies -813.888329 Eh
Sum of electronic and thermal Enthalpies -813.887384 Eh
Sum of electronic and thermal Free Energies -813.935508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2510 0.0000 0.0000 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4320 -91.9387 -74.6791 0.0000 -0.0001 -0.0001

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