GENERAL INFO

Title: 000141238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73518
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: -1012.27342602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0532 -0.0003 0.0001 3.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9871 -99.4297 -81.7765 -0.0006 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1012.27342603 Eh
Zero-point correction 0.069774 Eh
Thermal correction to Energy 0.082337 Eh
Thermal correction to Enthalpy 0.083281 Eh
Thermal correction to Gibbs Free Energy 0.030568 Eh
Sum of electronic and zero-point Energies -1012.203652 Eh
Sum of electronic and thermal Energies -1012.191089 Eh
Sum of electronic and thermal Enthalpies -1012.190145 Eh
Sum of electronic and thermal Free Energies -1012.242858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0532 0.0000 0.0001 3.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3943 -99.4298 -81.7765 0.0000 0.0003 -0.0001

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