GENERAL INFO

Title: /vacuum/complexes sime3feco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 9 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: -986.697981225 Eh
Zero-point correction 0.145539 Eh
Thermal correction to Energy 0.163040 Eh
Thermal correction to Enthalpy 0.163984 Eh
Thermal correction to Gibbs Free Energy 0.099889 Eh
Sum of electronic and zero-point Energies -986.552442 Eh
Sum of electronic and thermal Energies -986.534941 Eh
Sum of electronic and thermal Enthalpies -986.533997 Eh
Sum of electronic and thermal Free Energies -986.598092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4094 0.0000 0.0001 2.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0191 -113.4693 -113.4505 -0.0032 0.0030 0.0004

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