GENERAL INFO

Title: 000136733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69353
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: -712.615257937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0013 -0.0005 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8714 -48.8719 -51.1074 0.0009 -0.0014 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -712.615257051 Eh
Zero-point correction 0.030450 Eh
Thermal correction to Energy 0.038676 Eh
Thermal correction to Enthalpy 0.039620 Eh
Thermal correction to Gibbs Free Energy -0.002811 Eh
Sum of electronic and zero-point Energies -712.584807 Eh
Sum of electronic and thermal Energies -712.576581 Eh
Sum of electronic and thermal Enthalpies -712.575637 Eh
Sum of electronic and thermal Free Energies -712.618068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0008 -0.0005 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8729 -48.8704 -51.1074 0.0000 -0.0020 0.0011

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