GENERAL INFO

Title: 000137585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 3 P 1 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: -1038.43434431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0215 -0.0031 0.0002 1.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7417 -43.5706 -43.5766 0.0000 0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1038.43434381 Eh
Zero-point correction 0.009188 Eh
Thermal correction to Energy 0.014970 Eh
Thermal correction to Enthalpy 0.015914 Eh
Thermal correction to Gibbs Free Energy -0.021022 Eh
Sum of electronic and zero-point Energies -1038.425156 Eh
Sum of electronic and thermal Energies -1038.419374 Eh
Sum of electronic and thermal Enthalpies -1038.418429 Eh
Sum of electronic and thermal Free Energies -1038.455366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0215 0.0005 0.0046 1.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2850 -43.5768 -43.5704 0.0002 0.0002 -0.0002

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