GENERAL INFO

Title: 000139808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: F 8 N 4 P 4
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: -2381.42015555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0345 -0.0129 0.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7713 -135.8255 -122.8145 -0.0182 -0.0002 -0.0981

JOB |

Energies

Energy Value Units
SCF Done: -2381.42015586 Eh
Zero-point correction 0.044494 Eh
Thermal correction to Energy 0.062830 Eh
Thermal correction to Enthalpy 0.063774 Eh
Thermal correction to Gibbs Free Energy -0.003684 Eh
Sum of electronic and zero-point Energies -2381.375662 Eh
Sum of electronic and thermal Energies -2381.357326 Eh
Sum of electronic and thermal Enthalpies -2381.356382 Eh
Sum of electronic and thermal Free Energies -2381.423840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 0.0015 0.0128 0.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8259 -127.7713 -122.8142 0.0049 0.0725 0.0000

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