GENERAL INFO

Title: 000024555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 4 S 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: -796.875706855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0001 0.0003 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9917 -35.9909 -35.9896 -0.0002 -0.0006 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -796.875720670 Eh
Zero-point correction 0.005581 Eh
Thermal correction to Energy 0.010573 Eh
Thermal correction to Enthalpy 0.011518 Eh
Thermal correction to Gibbs Free Energy -0.024330 Eh
Sum of electronic and zero-point Energies -796.870140 Eh
Sum of electronic and thermal Energies -796.865147 Eh
Sum of electronic and thermal Enthalpies -796.864203 Eh
Sum of electronic and thermal Free Energies -796.900051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0001 0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9917 -35.9912 -35.9890 0.0001 0.0000 -0.0003

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