GENERAL INFO

Title: 000137517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -551.117297812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0052 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7368 -44.5637 -40.7626 0.0001 0.0214 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -551.117297812 Eh
Zero-point correction 0.029028 Eh
Thermal correction to Energy 0.036693 Eh
Thermal correction to Enthalpy 0.037638 Eh
Thermal correction to Gibbs Free Energy -0.004303 Eh
Sum of electronic and zero-point Energies -551.088270 Eh
Sum of electronic and thermal Energies -551.080604 Eh
Sum of electronic and thermal Enthalpies -551.079660 Eh
Sum of electronic and thermal Free Energies -551.121601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0052 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7368 -44.5637 -40.7626 0.0001 0.0214 -0.0001

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