GENERAL INFO

Title: /Mes_oxo_3H 2-Mes-oxo-B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198151
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C45H51FeN7O
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: -2326.75596611 Eh

Spin

S^2

S**2 before annihilation = 8.7647

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1783 -0.6541 0.8513 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0145 -265.3678 -281.4189 1.9724 -2.5093 -3.6371

JOB |

Energies

Energy Value Units
SCF Done: -2326.75596611 Eh
Zero-point correction 0.887257 Eh
Thermal correction to Energy 0.938723 Eh
Thermal correction to Enthalpy 0.939667 Eh
Thermal correction to Gibbs Free Energy 0.801639 Eh
Sum of electronic and zero-point Energies -2325.868709 Eh
Sum of electronic and thermal Energies -2325.817243 Eh
Sum of electronic and thermal Enthalpies -2325.816299 Eh
Sum of electronic and thermal Free Energies -2325.954327 Eh

Spin

S^2

S**2 before annihilation = 8.7647

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1783 -0.6541 0.8513 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0144 -265.3677 -281.4189 1.9724 -2.5093 -3.6371

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