GENERAL INFO

Title: pf3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: F3P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -640.984114310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.5565 1.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7854 -28.7854 -27.1983 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -640.984114310 Eh
Zero-point correction 0.008147 Eh
Thermal correction to Energy 0.012255 Eh
Thermal correction to Enthalpy 0.013199 Eh
Thermal correction to Gibbs Free Energy -0.018086 Eh
Sum of electronic and zero-point Energies -640.975967 Eh
Sum of electronic and thermal Energies -640.971859 Eh
Sum of electronic and thermal Enthalpies -640.970915 Eh
Sum of electronic and thermal Free Energies -641.002200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.5565 1.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7854 -28.7854 -27.1983 0.0000 0.0000 0.0000

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