GENERAL INFO

Title: /vacuum/complexes sih3-pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 6 P 1 Pd 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.452513586 Eh
Zero-point correction 0.049080 Eh
Thermal correction to Energy 0.055870 Eh
Thermal correction to Enthalpy 0.056814 Eh
Thermal correction to Gibbs Free Energy 0.017005 Eh
Sum of electronic and zero-point Energies -762.403433 Eh
Sum of electronic and thermal Energies -762.396644 Eh
Sum of electronic and thermal Enthalpies -762.395700 Eh
Sum of electronic and thermal Free Energies -762.435508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6982 -0.0006 0.0021 6.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4860 -59.8796 -59.8820 0.0095 -0.0195 0.0011

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