GENERAL INFO

Title: 000136993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 5 N 3
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: -891.057762640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5696 -0.1793 -0.0220 0.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2336 -86.1760 -72.3418 1.1993 0.2663 -1.1587

JOB |

Energies

Energy Value Units
SCF Done: -891.057763708 Eh
Zero-point correction 0.059168 Eh
Thermal correction to Energy 0.071218 Eh
Thermal correction to Enthalpy 0.072162 Eh
Thermal correction to Gibbs Free Energy 0.020468 Eh
Sum of electronic and zero-point Energies -890.998596 Eh
Sum of electronic and thermal Energies -890.986546 Eh
Sum of electronic and thermal Enthalpies -890.985602 Eh
Sum of electronic and thermal Free Energies -891.037296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5950 0.0574 0.0000 0.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6871 -85.7311 -72.2438 1.3291 0.0005 0.0025

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