GENERAL INFO

Title: 000006393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 4
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: -437.081682636 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
-26.5305 -26.5306 -26.5301 0.0003 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -437.081686035 Eh
Zero-point correction 0.014624 Eh
Thermal correction to Energy 0.018918 Eh
Thermal correction to Enthalpy 0.019862 Eh
Thermal correction to Gibbs Free Energy -0.012918 Eh
Sum of electronic and zero-point Energies -437.067062 Eh
Sum of electronic and thermal Energies -437.062768 Eh
Sum of electronic and thermal Enthalpies -437.061824 Eh
Sum of electronic and thermal Free Energies -437.094604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.5308 -26.5304 -26.5300 0.0000 0.0000 0.0000

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