GENERAL INFO

Title: /vacuum/complexes pf3rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 F 3 O 5 P 1 Rh 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: -1132.57126044 Eh
Zero-point correction 0.137973 Eh
Thermal correction to Energy 0.155630 Eh
Thermal correction to Enthalpy 0.156574 Eh
Thermal correction to Gibbs Free Energy 0.093883 Eh
Sum of electronic and zero-point Energies -1132.433288 Eh
Sum of electronic and thermal Energies -1132.415631 Eh
Sum of electronic and thermal Enthalpies -1132.414686 Eh
Sum of electronic and thermal Free Energies -1132.477377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1035 0.5395 -0.0596 9.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7912 -33.5269 -29.9284 1.6010 1.7207 -1.9681

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