GENERAL INFO

Title: /vacuum/complexes ohptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 F 5 O 1 Pt 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -694.500638570 Eh
Zero-point correction 0.022895 Eh
Thermal correction to Energy 0.032402 Eh
Thermal correction to Enthalpy 0.033346 Eh
Thermal correction to Gibbs Free Energy -0.012069 Eh
Sum of electronic and zero-point Energies -694.477743 Eh
Sum of electronic and thermal Energies -694.468236 Eh
Sum of electronic and thermal Enthalpies -694.467292 Eh
Sum of electronic and thermal Free Energies -694.512708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6724 -0.0064 -0.1999 1.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6966 -78.9834 -79.7010 0.0187 1.2923 0.0121

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