GENERAL INFO

Title: 000067949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 10
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: -1454.16032557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5884 -124.3632 -124.3612 0.0002 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1454.16032499 Eh
Zero-point correction 0.094823 Eh
Thermal correction to Energy 0.112867 Eh
Thermal correction to Enthalpy 0.113811 Eh
Thermal correction to Gibbs Free Energy 0.048770 Eh
Sum of electronic and zero-point Energies -1454.065502 Eh
Sum of electronic and thermal Energies -1454.047458 Eh
Sum of electronic and thermal Enthalpies -1454.046514 Eh
Sum of electronic and thermal Free Energies -1454.111555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5883 -124.3632 -124.3612 0.0001 0.0004 -0.0001

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