GENERAL INFO

Title: /vacuum/complexes cchfeco4axial
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 1 Fe 1 O 4
Calculation type: Single point TS
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: -654.139638385 Eh
Zero-point correction 0.051195 Eh
Thermal correction to Energy 0.063468 Eh
Thermal correction to Enthalpy 0.064412 Eh
Thermal correction to Gibbs Free Energy 0.011466 Eh
Sum of electronic and zero-point Energies -654.088443 Eh
Sum of electronic and thermal Energies -654.076170 Eh
Sum of electronic and thermal Enthalpies -654.075226 Eh
Sum of electronic and thermal Free Energies -654.128172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9366 -0.0004 0.0039 1.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7487 -86.4596 -86.4364 -0.0030 0.0023 0.0001

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