GENERAL INFO

Title: /vacuum/complexes sime3pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 12 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: -880.426726754 Eh
Zero-point correction 0.135711 Eh
Thermal correction to Energy 0.148699 Eh
Thermal correction to Enthalpy 0.149643 Eh
Thermal correction to Gibbs Free Energy 0.094255 Eh
Sum of electronic and zero-point Energies -880.291016 Eh
Sum of electronic and thermal Energies -880.278028 Eh
Sum of electronic and thermal Enthalpies -880.277084 Eh
Sum of electronic and thermal Free Energies -880.332471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0407 0.0035 -0.0165 3.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8090 -83.3629 -83.3570 -0.0014 -0.0569 0.0038

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