GENERAL INFO

Title: /Cy_oxo_3H Fe-oxo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198149
Program: Gaussian 09 EM64L-G09RevA.02
Author: Peñas-Defrutos, Marconi N.
Formula: C36H51FeN7O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
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: -1983.93539717 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 8.7648

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0872 -0.1591 0.2760 0.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8069 -230.9498 -234.8865 -0.9606 -0.9361 -3.0809

JOB |

Energies

Energy Value Units
SCF Done: -1983.93539717 Eh
Zero-point correction 0.850523 Eh
Thermal correction to Energy 0.890546 Eh
Thermal correction to Enthalpy 0.891490 Eh
Thermal correction to Gibbs Free Energy 0.778041 Eh
Sum of electronic and zero-point Energies -1983.084874 Eh
Sum of electronic and thermal Energies -1983.044851 Eh
Sum of electronic and thermal Enthalpies -1983.043907 Eh
Sum of electronic and thermal Free Energies -1983.157356 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 8.7648

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0871 -0.1591 0.2760 0.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8068 -230.9497 -234.8864 -0.9606 -0.9361 -3.0809

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