GENERAL INFO

Title: /vacuum/complexes sih3-feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 3 Fe 1 O 4 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: -868.711534279 Eh
Zero-point correction 0.058556 Eh
Thermal correction to Energy 0.070873 Eh
Thermal correction to Enthalpy 0.071817 Eh
Thermal correction to Gibbs Free Energy 0.018448 Eh
Sum of electronic and zero-point Energies -868.652979 Eh
Sum of electronic and thermal Energies -868.640662 Eh
Sum of electronic and thermal Enthalpies -868.639717 Eh
Sum of electronic and thermal Free Energies -868.693087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9364 -0.0008 -0.0002 0.9364

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3856 -91.8387 -91.8257 0.0019 0.0025 0.0007

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