GENERAL INFO

Title: 000074600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -812.752082144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2614 0.0010 -0.0005 3.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0564 -88.8754 -72.5698 -0.0024 0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -812.752082142 Eh
Zero-point correction 0.061798 Eh
Thermal correction to Energy 0.073653 Eh
Thermal correction to Enthalpy 0.074598 Eh
Thermal correction to Gibbs Free Energy 0.023549 Eh
Sum of electronic and zero-point Energies -812.690284 Eh
Sum of electronic and thermal Energies -812.678429 Eh
Sum of electronic and thermal Enthalpies -812.677485 Eh
Sum of electronic and thermal Free Energies -812.728533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2614 -0.0001 0.0005 3.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0370 -88.8754 -72.5698 -0.0001 0.0005 0.0003

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