GENERAL INFO

Title: /1Mn/E_o_oh_v 1Mn_OHO-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194573
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25MnN4O2
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 3

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: -1021.70640792 Eh

Spin

S^2

S**2 before annihilation = 2.3538

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6939 -0.2014 9.0299 9.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6624 -87.5896 -117.2302 -2.2499 2.5595 -3.6605

JOB |

Energies

Energy Value Units
SCF Done: -1021.70640792 Eh
Zero-point correction 0.402118 Eh
Thermal correction to Energy 0.421517 Eh
Thermal correction to Enthalpy 0.422462 Eh
Thermal correction to Gibbs Free Energy 0.356863 Eh
Sum of electronic and zero-point Energies -1021.304290 Eh
Sum of electronic and thermal Energies -1021.284890 Eh
Sum of electronic and thermal Enthalpies -1021.283946 Eh
Sum of electronic and thermal Free Energies -1021.349544 Eh

Spin

S^2

S**2 before annihilation = 2.3538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6939 -0.2014 9.0299 9.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6624 -87.5896 -117.2302 -2.2499 2.5595 -3.6605

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