GENERAL INFO

Title: //tpssh_molsimps Mn_3a1_4_//tpssh_molsimps/Mn_3a1_4_ OOH//tpssh_molsimps/Mn_3a1_4_/OOH HS Mn_3a1_4_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197093
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C33H26MnN5O2
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: -1801.22830723 Eh

Spin

S^2

S**2 before annihilation = 6.1292

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0637 -3.8108 6.4407 7.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5773 -124.9504 -179.1954 0.0747 7.5770 -2.6146

JOB |

Energies

Energy Value Units
SCF Done: -1801.22830723 Eh
Zero-point correction 0.522868 Eh
Thermal correction to Energy 0.557342 Eh
Thermal correction to Enthalpy 0.558286 Eh
Thermal correction to Gibbs Free Energy 0.453096 Eh
Sum of electronic and zero-point Energies -1800.705440 Eh
Sum of electronic and thermal Energies -1800.670966 Eh
Sum of electronic and thermal Enthalpies -1800.670022 Eh
Sum of electronic and thermal Free Energies -1800.775212 Eh

Spin

S^2

S**2 before annihilation = 6.1292

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0637 -3.8108 6.4407 7.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5773 -124.9504 -179.1955 0.0747 7.5770 -2.6146

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