GENERAL INFO

Title: 000139055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -660.532233668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 2.0936 0.0000 2.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1072 -63.9484 -50.4917 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -660.532233667 Eh
Zero-point correction 0.040487 Eh
Thermal correction to Energy 0.048364 Eh
Thermal correction to Enthalpy 0.049308 Eh
Thermal correction to Gibbs Free Energy 0.007414 Eh
Sum of electronic and zero-point Energies -660.491747 Eh
Sum of electronic and thermal Energies -660.483870 Eh
Sum of electronic and thermal Enthalpies -660.482926 Eh
Sum of electronic and thermal Free Energies -660.524820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0936 0.0000 2.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1072 -64.2351 -50.4917 0.0000 0.0000 0.0000

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