GENERAL INFO

Title: /vacuum/complexes sime3wco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 8 H 9 O 5 Si 1 W 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: -1043.28629871 Eh
Zero-point correction 0.151347 Eh
Thermal correction to Energy 0.171204 Eh
Thermal correction to Enthalpy 0.172148 Eh
Thermal correction to Gibbs Free Energy 0.101385 Eh
Sum of electronic and zero-point Energies -1043.134952 Eh
Sum of electronic and thermal Energies -1043.115095 Eh
Sum of electronic and thermal Enthalpies -1043.114151 Eh
Sum of electronic and thermal Free Energies -1043.184913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8875 -0.0004 -0.0691 0.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1757 -136.8162 -136.5819 0.0031 0.2020 -0.0031

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