GENERAL INFO

Title: /vacuum/complexes pf3yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 F 3 O 5 P 1 Y 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1060.57421452 Eh
Zero-point correction 0.133786 Eh
Thermal correction to Energy 0.153889 Eh
Thermal correction to Enthalpy 0.154833 Eh
Thermal correction to Gibbs Free Energy 0.081718 Eh
Sum of electronic and zero-point Energies -1060.440429 Eh
Sum of electronic and thermal Energies -1060.420326 Eh
Sum of electronic and thermal Enthalpies -1060.419382 Eh
Sum of electronic and thermal Free Energies -1060.492496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3102 0.0775 0.2841 14.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3199 -28.5971 -26.1845 0.1720 1.0574 0.6723

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