GENERAL INFO

Title: /Cy_oxo_2H Fe-oxo-2H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198145
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C36H51FeN7O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1983.91692425 Eh

Spin

S^2

S**2 before annihilation = 8.7662

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2515 1.9280 0.0024 2.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9297 -214.8862 -238.9706 0.2468 -0.0473 -1.2548

JOB |

Energies

Energy Value Units
SCF Done: -1983.91692425 Eh
Zero-point correction 0.849911 Eh
Thermal correction to Energy 0.890521 Eh
Thermal correction to Enthalpy 0.891465 Eh
Thermal correction to Gibbs Free Energy 0.774812 Eh
Sum of electronic and zero-point Energies -1983.067013 Eh
Sum of electronic and thermal Energies -1983.026404 Eh
Sum of electronic and thermal Enthalpies -1983.025459 Eh
Sum of electronic and thermal Free Energies -1983.142113 Eh

Spin

S^2

S**2 before annihilation = 8.7662

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2515 1.9280 0.0024 2.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9297 -214.8861 -238.9706 0.2468 -0.0474 -1.2548

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