GENERAL INFO

Title: Mn_3a1_28_O-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199151
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17MnN3O5
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: -1607.46125023 Eh

Spin

S^2

S**2 before annihilation = 3.7922

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 3.9048 8.8153 9.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4575 -174.8886 -236.7506 -0.3054 0.5057 26.5318

JOB |

Energies

Energy Value Units
SCF Done: -1607.46125023 Eh
Zero-point correction 0.374337 Eh
Thermal correction to Energy 0.402180 Eh
Thermal correction to Enthalpy 0.403124 Eh
Thermal correction to Gibbs Free Energy 0.310949 Eh
Sum of electronic and zero-point Energies -1607.086913 Eh
Sum of electronic and thermal Energies -1607.059071 Eh
Sum of electronic and thermal Enthalpies -1607.058126 Eh
Sum of electronic and thermal Free Energies -1607.150301 Eh

Spin

S^2

S**2 before annihilation = 3.7922

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 3.9048 8.8153 9.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4575 -174.8886 -236.7505 -0.3054 0.5057 26.5318

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