GENERAL INFO

Title: 000067564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 8
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: -1178.55439103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5607 -111.4583 -92.2847 -0.0004 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1178.55439103 Eh
Zero-point correction 0.078004 Eh
Thermal correction to Energy 0.092795 Eh
Thermal correction to Enthalpy 0.093739 Eh
Thermal correction to Gibbs Free Energy 0.036299 Eh
Sum of electronic and zero-point Energies -1178.476387 Eh
Sum of electronic and thermal Energies -1178.461596 Eh
Sum of electronic and thermal Enthalpies -1178.460652 Eh
Sum of electronic and thermal Free Energies -1178.518092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.0003 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5607 -111.4583 -92.2847 0.0004 -0.0002 -0.0002

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