GENERAL INFO

Title: 000067726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 F 14
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: -1624.89296089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1399 -0.0211 -0.2024 0.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1535 -111.7983 -112.6356 0.1618 -0.2082 -0.1976

JOB |

Energies

Energy Value Units
SCF Done: -1624.89293050 Eh
Zero-point correction 0.069379 Eh
Thermal correction to Energy 0.088636 Eh
Thermal correction to Enthalpy 0.089580 Eh
Thermal correction to Gibbs Free Energy 0.021438 Eh
Sum of electronic and zero-point Energies -1624.823551 Eh
Sum of electronic and thermal Energies -1624.804294 Eh
Sum of electronic and thermal Enthalpies -1624.803350 Eh
Sum of electronic and thermal Free Energies -1624.871492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1362 -0.0042 -0.2063 0.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1287 -111.7895 -112.6734 0.1998 0.1900 0.1062

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