GENERAL INFO

Title: 000121014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -936.156086165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3596 0.0007 -0.0038 0.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7667 -87.7473 -75.6959 -0.0063 -0.0099 -0.5440

JOB |

Energies

Energy Value Units
SCF Done: -936.156084846 Eh
Zero-point correction 0.054212 Eh
Thermal correction to Energy 0.066514 Eh
Thermal correction to Enthalpy 0.067459 Eh
Thermal correction to Gibbs Free Energy 0.015059 Eh
Sum of electronic and zero-point Energies -936.101873 Eh
Sum of electronic and thermal Energies -936.089571 Eh
Sum of electronic and thermal Enthalpies -936.088626 Eh
Sum of electronic and thermal Free Energies -936.141026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3596 -0.0017 -0.0038 0.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8964 -87.7613 -75.6817 -0.0099 0.0078 -0.3527

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