GENERAL INFO

Title: /1Mn/E_h2o_oh_iii/LS 1Mn_OH-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194567
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 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: -1022.99296635 Eh

Spin

S^2

S**2 before annihilation = 2.0270

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 4.3401 3.9547 6.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7682 -87.9964 -107.2794 -5.3474 1.1202 -5.9964

JOB |

Energies

Energy Value Units
SCF Done: -1022.99296635 Eh
Zero-point correction 0.426392 Eh
Thermal correction to Energy 0.446727 Eh
Thermal correction to Enthalpy 0.447671 Eh
Thermal correction to Gibbs Free Energy 0.380484 Eh
Sum of electronic and zero-point Energies -1022.566574 Eh
Sum of electronic and thermal Energies -1022.546239 Eh
Sum of electronic and thermal Enthalpies -1022.545295 Eh
Sum of electronic and thermal Free Energies -1022.612482 Eh

Spin

S^2

S**2 before annihilation = 2.0270

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0232 4.3401 3.9547 6.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7682 -87.9964 -107.2794 -5.3474 1.1202 -5.9964

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