GENERAL INFO

Title: /vacuum/ligands pf3b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 3 P 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -640.984115793 Eh
Zero-point correction 0.008145 Eh
Thermal correction to Energy 0.012254 Eh
Thermal correction to Enthalpy 0.013198 Eh
Thermal correction to Gibbs Free Energy -0.019124 Eh
Sum of electronic and zero-point Energies -640.975970 Eh
Sum of electronic and thermal Energies -640.971862 Eh
Sum of electronic and thermal Enthalpies -640.970918 Eh
Sum of electronic and thermal Free Energies -641.003240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.0000 1.5608 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7892 -28.7809 -27.1956 0.0000 0.0007 0.0000

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