GENERAL INFO

Title: 000140509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 12 N 6 P 6
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: -3572.16015140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0626 -0.0110 0.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6633 -197.3009 -184.8458 0.0032 0.0053 0.6761

JOB |

Energies

Energy Value Units
SCF Done: -3572.16015269 Eh
Zero-point correction 0.070334 Eh
Thermal correction to Energy 0.098870 Eh
Thermal correction to Enthalpy 0.099815 Eh
Thermal correction to Gibbs Free Energy 0.001882 Eh
Sum of electronic and zero-point Energies -3572.089819 Eh
Sum of electronic and thermal Energies -3572.061282 Eh
Sum of electronic and thermal Enthalpies -3572.060338 Eh
Sum of electronic and thermal Free Energies -3572.158270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0618 0.0146 0.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6632 -197.3377 -184.8092 -0.0005 0.0048 0.0005

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