GENERAL INFO

Title: 000008302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 6
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: -712.654959658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1766 -0.0435 0.0001 1.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4197 -51.0575 -47.0125 0.5620 -0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -712.654964486 Eh
Zero-point correction 0.030692 Eh
Thermal correction to Energy 0.038278 Eh
Thermal correction to Enthalpy 0.039222 Eh
Thermal correction to Gibbs Free Energy -0.002049 Eh
Sum of electronic and zero-point Energies -712.624272 Eh
Sum of electronic and thermal Energies -712.616687 Eh
Sum of electronic and thermal Enthalpies -712.615742 Eh
Sum of electronic and thermal Free Energies -712.657013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1750 0.0757 -0.0001 1.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3420 -51.0863 -47.0126 -0.5304 0.0002 0.0007

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