GENERAL INFO

Title: 000139687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 16 N 8 P 8
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: -4762.87839165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 -0.0761 -0.0914 0.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8431 -265.2009 -247.0058 0.4760 -0.4282 0.0436

JOB |

Energies

Energy Value Units
SCF Done: -4762.87840403 Eh
Zero-point correction 0.091362 Eh
Thermal correction to Energy 0.126274 Eh
Thermal correction to Enthalpy 0.127218 Eh
Thermal correction to Gibbs Free Energy 0.018857 Eh
Sum of electronic and zero-point Energies -4762.787043 Eh
Sum of electronic and thermal Energies -4762.752130 Eh
Sum of electronic and thermal Enthalpies -4762.751186 Eh
Sum of electronic and thermal Free Energies -4762.859547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0728 -0.0688 -0.0925 0.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8209 -265.2113 -247.0133 0.1235 -0.1650 -0.6152

Report data Creative Commons License
This HTML file Creative Commons License