GENERAL INFO

Title: 000137569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 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: -1365.16283794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0001 0.0030 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5145 -141.5554 -118.8546 -0.0002 0.3622 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1365.16283867 Eh
Zero-point correction 0.118484 Eh
Thermal correction to Energy 0.135947 Eh
Thermal correction to Enthalpy 0.136891 Eh
Thermal correction to Gibbs Free Energy 0.072469 Eh
Sum of electronic and zero-point Energies -1365.044355 Eh
Sum of electronic and thermal Energies -1365.026892 Eh
Sum of electronic and thermal Enthalpies -1365.025948 Eh
Sum of electronic and thermal Free Energies -1365.090370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0001 -0.0030 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5103 -141.5553 -118.8587 0.0007 0.2445 -0.0003

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