GENERAL INFO

Title: 000067826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 8 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: -1135.64461838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0012 0.0551 0.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5954 -96.2200 -90.3817 -4.4037 -0.0035 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1135.64466617 Eh
Zero-point correction 0.059232 Eh
Thermal correction to Energy 0.074756 Eh
Thermal correction to Enthalpy 0.075701 Eh
Thermal correction to Gibbs Free Energy 0.015866 Eh
Sum of electronic and zero-point Energies -1135.585435 Eh
Sum of electronic and thermal Energies -1135.569910 Eh
Sum of electronic and thermal Enthalpies -1135.568966 Eh
Sum of electronic and thermal Free Energies -1135.628800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0009 0.0555 0.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2847 -97.5285 -90.3857 -3.5956 -0.0038 0.0011

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