GENERAL INFO

Title: Mn_3a1_3_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199107
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H22MnN6O
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 4

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1587.79318867 Eh

Spin

S^2

S**2 before annihilation = 3.7906

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5758 -1.5114 11.1899 12.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1110 -108.4791 -155.9024 -8.7884 -1.0054 0.8478

JOB |

Energies

Energy Value Units
SCF Done: -1587.79318867 Eh
Zero-point correction 0.451443 Eh
Thermal correction to Energy 0.480182 Eh
Thermal correction to Enthalpy 0.481126 Eh
Thermal correction to Gibbs Free Energy 0.390479 Eh
Sum of electronic and zero-point Energies -1587.341746 Eh
Sum of electronic and thermal Energies -1587.313006 Eh
Sum of electronic and thermal Enthalpies -1587.312062 Eh
Sum of electronic and thermal Free Energies -1587.402710 Eh

Spin

S^2

S**2 before annihilation = 3.7906

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5758 -1.5114 11.1899 12.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1110 -108.4791 -155.9024 -8.7885 -1.0054 0.8478

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