GENERAL INFO

Title: 000136305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 6 P 1
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: -1016.38775437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6866 2.1814 2.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5662 -57.4506 -55.4825 0.0000 -0.0001 2.1485

JOB |

Energies

Energy Value Units
SCF Done: -1016.38775685 Eh
Zero-point correction 0.034113 Eh
Thermal correction to Energy 0.042801 Eh
Thermal correction to Enthalpy 0.043745 Eh
Thermal correction to Gibbs Free Energy -0.000413 Eh
Sum of electronic and zero-point Energies -1016.353644 Eh
Sum of electronic and thermal Energies -1016.344956 Eh
Sum of electronic and thermal Enthalpies -1016.344012 Eh
Sum of electronic and thermal Free Energies -1016.388170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1702 0.7214 2.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5663 -55.9929 -57.3956 0.0000 -0.0001 2.0843

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