GENERAL INFO

Title: Mn_32a_31_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199175
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18MnN7O
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 5

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: -1449.65267368 Eh

Spin

S^2

S**2 before annihilation = 6.0571

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3913 -1.2837 1.6082 4.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6416 -101.5829 -149.0113 -4.1300 25.7813 16.7506

JOB |

Energies

Energy Value Units
SCF Done: -1449.65267368 Eh
Zero-point correction 0.380764 Eh
Thermal correction to Energy 0.406990 Eh
Thermal correction to Enthalpy 0.407934 Eh
Thermal correction to Gibbs Free Energy 0.322639 Eh
Sum of electronic and zero-point Energies -1449.271909 Eh
Sum of electronic and thermal Energies -1449.245684 Eh
Sum of electronic and thermal Enthalpies -1449.244740 Eh
Sum of electronic and thermal Free Energies -1449.330035 Eh

Spin

S^2

S**2 before annihilation = 6.0571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3912 -1.2837 1.6082 4.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6416 -101.5829 -149.0113 -4.1300 25.7812 16.7506

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