GENERAL INFO

Title: //tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ OOH//tpssh_molsimps/Mn_3a1_2_/OOH HS Mn_3a1_2_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197128
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H25MnN6O2
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: -1817.23574897 Eh

Spin

S^2

S**2 before annihilation = 6.1304

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 6.1835 -7.0362 9.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3482 -122.9850 -180.0456 4.5295 -6.4856 1.9205

JOB |

Energies

Energy Value Units
SCF Done: -1817.23574897 Eh
Zero-point correction 0.510188 Eh
Thermal correction to Energy 0.544631 Eh
Thermal correction to Enthalpy 0.545575 Eh
Thermal correction to Gibbs Free Energy 0.439524 Eh
Sum of electronic and zero-point Energies -1816.725561 Eh
Sum of electronic and thermal Energies -1816.691118 Eh
Sum of electronic and thermal Enthalpies -1816.690174 Eh
Sum of electronic and thermal Free Energies -1816.796225 Eh

Spin

S^2

S**2 before annihilation = 6.1304

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 6.1835 -7.0361 9.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3482 -122.9850 -180.0455 4.5295 -6.4856 1.9205

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