GENERAL INFO

Title: 000143385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77984
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: -1012.31172242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.0938 -0.0001 2.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8104 -102.6901 -81.6882 -0.0001 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1012.31172242 Eh
Zero-point correction 0.070521 Eh
Thermal correction to Energy 0.082974 Eh
Thermal correction to Enthalpy 0.083918 Eh
Thermal correction to Gibbs Free Energy 0.031388 Eh
Sum of electronic and zero-point Energies -1012.241201 Eh
Sum of electronic and thermal Energies -1012.228749 Eh
Sum of electronic and thermal Enthalpies -1012.227804 Eh
Sum of electronic and thermal Free Energies -1012.280334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.0938 0.0001 2.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8104 -102.9188 -81.6882 0.0000 -0.0001 -0.0003

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