GENERAL INFO

Title: 000143370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 6 N 1 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: -1676.84497010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 0.0146 4.4433 4.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2263 -77.1403 -78.1388 -0.0329 -0.0188 0.0421

JOB |

Energies

Energy Value Units
SCF Done: -1676.84495409 Eh
Zero-point correction 0.021140 Eh
Thermal correction to Energy 0.033738 Eh
Thermal correction to Enthalpy 0.034682 Eh
Thermal correction to Gibbs Free Energy -0.019860 Eh
Sum of electronic and zero-point Energies -1676.823815 Eh
Sum of electronic and thermal Energies -1676.811217 Eh
Sum of electronic and thermal Enthalpies -1676.810272 Eh
Sum of electronic and thermal Free Energies -1676.864814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 0.0118 -4.4433 4.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2373 -77.1291 -78.7803 0.0011 -0.0098 -0.0449

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