GENERAL INFO

Title: 000140817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 F 6 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: -1012.30518910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5944 0.0000 0.0000 0.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5941 -101.5177 -81.6636 0.0000 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1012.30518910 Eh
Zero-point correction 0.070500 Eh
Thermal correction to Energy 0.082977 Eh
Thermal correction to Enthalpy 0.083921 Eh
Thermal correction to Gibbs Free Energy 0.031372 Eh
Sum of electronic and zero-point Energies -1012.234689 Eh
Sum of electronic and thermal Energies -1012.222212 Eh
Sum of electronic and thermal Enthalpies -1012.221268 Eh
Sum of electronic and thermal Free Energies -1012.273817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5944 0.0000 0.0000 0.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6156 -101.5177 -81.6636 0.0000 -0.0001 -0.0001

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