GENERAL INFO

Title: /vacuum/complexes sih3-rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 13 O 5 Rh 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: -783.472562112 Eh
Zero-point correction 0.152958 Eh
Thermal correction to Energy 0.169213 Eh
Thermal correction to Enthalpy 0.170157 Eh
Thermal correction to Gibbs Free Energy 0.110851 Eh
Sum of electronic and zero-point Energies -783.319604 Eh
Sum of electronic and thermal Energies -783.303349 Eh
Sum of electronic and thermal Enthalpies -783.302405 Eh
Sum of electronic and thermal Free Energies -783.361711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9859 0.3733 2.7119 3.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6743 -31.9422 -32.4990 -1.0811 1.1609 2.3303

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