GENERAL INFO

Title: /vacuum/complexes sime3cro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 Cr 1 O 3 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: -722.098836071 Eh
Zero-point correction 0.120859 Eh
Thermal correction to Energy 0.133603 Eh
Thermal correction to Enthalpy 0.134547 Eh
Thermal correction to Gibbs Free Energy 0.081267 Eh
Sum of electronic and zero-point Energies -721.977978 Eh
Sum of electronic and thermal Energies -721.965233 Eh
Sum of electronic and thermal Enthalpies -721.964289 Eh
Sum of electronic and thermal Free Energies -722.017569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6471 0.0002 0.0010 5.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3858 -80.5696 -80.5659 -0.0040 -0.0131 -0.0014

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