GENERAL INFO

Title: 000139958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 6 N 3 P 3
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: -1786.04019323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0037 -0.0020 0.0204 0.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7067 -98.7098 -92.3239 -0.0034 -0.0014 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1786.04023958 Eh
Zero-point correction 0.031049 Eh
Thermal correction to Energy 0.044516 Eh
Thermal correction to Enthalpy 0.045460 Eh
Thermal correction to Gibbs Free Energy -0.009569 Eh
Sum of electronic and zero-point Energies -1786.009191 Eh
Sum of electronic and thermal Energies -1785.995724 Eh
Sum of electronic and thermal Enthalpies -1785.994780 Eh
Sum of electronic and thermal Free Energies -1786.049809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0019 0.0204 0.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7032 -98.7110 -92.3246 0.0038 0.0020 0.0002

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