GENERAL INFO

Title: Mn_oct_desorbed_6_oxo_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199097
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C22H16MnN4O5
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: 0 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: -1547.25953159 Eh

Spin

S^2

S**2 before annihilation = 3.7909

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7679 -13.6615 22.5814 26.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3646 -233.5226 -166.1337 -14.8372 -1.6896 4.9142

JOB |

Energies

Energy Value Units
SCF Done: -1547.25953159 Eh
Zero-point correction 0.350290 Eh
Thermal correction to Energy 0.377365 Eh
Thermal correction to Enthalpy 0.378309 Eh
Thermal correction to Gibbs Free Energy 0.291117 Eh
Sum of electronic and zero-point Energies -1546.909242 Eh
Sum of electronic and thermal Energies -1546.882167 Eh
Sum of electronic and thermal Enthalpies -1546.881223 Eh
Sum of electronic and thermal Free Energies -1546.968414 Eh

Spin

S^2

S**2 before annihilation = 3.7909

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7679 -13.6615 22.5814 26.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3646 -233.5226 -166.1337 -14.8372 -1.6896 4.9142

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