GENERAL INFO

Title: /vacuum/complexes hptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 F 5 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: -619.273548204 Eh
Zero-point correction 0.017751 Eh
Thermal correction to Energy 0.025853 Eh
Thermal correction to Enthalpy 0.026797 Eh
Thermal correction to Gibbs Free Energy -0.015983 Eh
Sum of electronic and zero-point Energies -619.255797 Eh
Sum of electronic and thermal Energies -619.247695 Eh
Sum of electronic and thermal Enthalpies -619.246751 Eh
Sum of electronic and thermal Free Energies -619.289532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0177 -0.0012 -3.7097 3.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1299 -74.1183 -68.1756 -0.0005 0.0126 0.0012

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