GENERAL INFO

Title: /1Mn/E_h2o_h2o_III 1Mn_H2O_III-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194565
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H28MnN4O2
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: 3 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: -1023.45533238 Eh

Spin

S^2

S**2 before annihilation = 6.1420

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1493 -0.7873 -3.7801 8.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7416 -79.0645 -84.7196 9.0552 9.0011 -1.4645

JOB |

Energies

Energy Value Units
SCF Done: -1023.45533238 Eh
Zero-point correction 0.436659 Eh
Thermal correction to Energy 0.458426 Eh
Thermal correction to Enthalpy 0.459370 Eh
Thermal correction to Gibbs Free Energy 0.388933 Eh
Sum of electronic and zero-point Energies -1023.018673 Eh
Sum of electronic and thermal Energies -1022.996906 Eh
Sum of electronic and thermal Enthalpies -1022.995962 Eh
Sum of electronic and thermal Free Energies -1023.066399 Eh

Spin

S^2

S**2 before annihilation = 6.1420

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1493 -0.7873 -3.7801 8.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7417 -79.0645 -84.7196 9.0552 9.0011 -1.4644

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