GENERAL INFO

Title: 000069786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 12
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: -1425.34204819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6636 1.1436 -0.0688 1.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3706 -101.7184 -101.9491 -0.3493 1.1279 0.3004

JOB |

Energies

Energy Value Units
SCF Done: -1425.34204040 Eh
Zero-point correction 0.063591 Eh
Thermal correction to Energy 0.081125 Eh
Thermal correction to Enthalpy 0.082069 Eh
Thermal correction to Gibbs Free Energy 0.017220 Eh
Sum of electronic and zero-point Energies -1425.278450 Eh
Sum of electronic and thermal Energies -1425.260916 Eh
Sum of electronic and thermal Enthalpies -1425.259972 Eh
Sum of electronic and thermal Free Energies -1425.324821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7289 -1.1055 0.0131 1.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1988 -101.7726 -102.0485 0.1184 -0.8438 0.3744

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