GENERAL INFO

Title: /vacuum/complexes sime3rhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 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: -901.492013204 Eh
Zero-point correction 0.239139 Eh
Thermal correction to Energy 0.260857 Eh
Thermal correction to Enthalpy 0.261801 Eh
Thermal correction to Gibbs Free Energy 0.189186 Eh
Sum of electronic and zero-point Energies -901.252874 Eh
Sum of electronic and thermal Energies -901.231157 Eh
Sum of electronic and thermal Enthalpies -901.230212 Eh
Sum of electronic and thermal Free Energies -901.302827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3334 -0.4585 -0.7345 2.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3966 -50.4752 -48.6403 10.0803 -1.9986 -0.3197

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