GENERAL INFO

Title: /vacuum/complexes sih3-ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 5 Pt 1 Si 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: -910.005780703 Eh
Zero-point correction 0.033891 Eh
Thermal correction to Energy 0.044916 Eh
Thermal correction to Enthalpy 0.045860 Eh
Thermal correction to Gibbs Free Energy -0.003973 Eh
Sum of electronic and zero-point Energies -909.971890 Eh
Sum of electronic and thermal Energies -909.960865 Eh
Sum of electronic and thermal Enthalpies -909.959920 Eh
Sum of electronic and thermal Free Energies -910.009754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6381 -0.0206 0.1407 3.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5757 -89.1891 -89.1711 0.0071 -0.0517 0.0043

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