GENERAL INFO

Title: 000094346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61818
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: -1425.36487342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0033 0.0376 0.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5799 -100.7709 -102.4906 0.0004 0.0021 0.0643

JOB |

Energies

Energy Value Units
SCF Done: -1425.36487496 Eh
Zero-point correction 0.064417 Eh
Thermal correction to Energy 0.081215 Eh
Thermal correction to Enthalpy 0.082160 Eh
Thermal correction to Gibbs Free Energy 0.019950 Eh
Sum of electronic and zero-point Energies -1425.300458 Eh
Sum of electronic and thermal Energies -1425.283660 Eh
Sum of electronic and thermal Enthalpies -1425.282715 Eh
Sum of electronic and thermal Free Energies -1425.344925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0377 -0.0020 0.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5799 -102.4920 -100.7683 0.0001 -0.0007 -0.0007

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