GENERAL INFO

Title: /1Mn/E_h2o_oh_iii/HS 1Mn_OH-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194566
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27MnN4O2
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: -1023.00670056 Eh

Spin

S^2

S**2 before annihilation = 6.0731

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9298 2.9383 6.3312 7.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8436 -88.2132 -115.8216 -7.5023 1.9664 4.5593

JOB |

Energies

Energy Value Units
SCF Done: -1023.00670056 Eh
Zero-point correction 0.421365 Eh
Thermal correction to Energy 0.443454 Eh
Thermal correction to Enthalpy 0.444399 Eh
Thermal correction to Gibbs Free Energy 0.372791 Eh
Sum of electronic and zero-point Energies -1022.585336 Eh
Sum of electronic and thermal Energies -1022.563246 Eh
Sum of electronic and thermal Enthalpies -1022.562302 Eh
Sum of electronic and thermal Free Energies -1022.633910 Eh

Spin

S^2

S**2 before annihilation = 6.0731

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9298 2.9383 6.3312 7.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8436 -88.2132 -115.8215 -7.5023 1.9664 4.5593

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