GENERAL INFO

Title: /vacuum/complexes sime3oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 O 3 Os 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: -725.387425127 Eh
Zero-point correction 0.120695 Eh
Thermal correction to Energy 0.134061 Eh
Thermal correction to Enthalpy 0.135005 Eh
Thermal correction to Gibbs Free Energy 0.078754 Eh
Sum of electronic and zero-point Energies -725.266730 Eh
Sum of electronic and thermal Energies -725.253364 Eh
Sum of electronic and thermal Enthalpies -725.252420 Eh
Sum of electronic and thermal Free Energies -725.308671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1328 -0.0012 -0.0014 6.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1349 -67.0977 -67.1020 0.0082 0.0082 -0.0009

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