GENERAL INFO

Title: /1Mn/E_h2o_h2o_II/LS 1Mn_H2O-LS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194571
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: 2 2

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: -1023.58092612 Eh

Spin

S^2

S**2 before annihilation = 1.0100

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3494 1.4103 -3.5629 6.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0359 -92.6277 -95.5495 4.8210 8.2119 2.0155

JOB |

Energies

Energy Value Units
SCF Done: -1023.58092612 Eh
Zero-point correction 0.434254 Eh
Thermal correction to Energy 0.456466 Eh
Thermal correction to Enthalpy 0.457410 Eh
Thermal correction to Gibbs Free Energy 0.386334 Eh
Sum of electronic and zero-point Energies -1023.146672 Eh
Sum of electronic and thermal Energies -1023.124460 Eh
Sum of electronic and thermal Enthalpies -1023.123516 Eh
Sum of electronic and thermal Free Energies -1023.194592 Eh

Spin

S^2

S**2 before annihilation = 1.0100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3494 1.4103 -3.5629 6.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0359 -92.6277 -95.5495 4.8210 8.2119 2.0155

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