GENERAL INFO

Title: /1Mn/E_oh_h2o_iv 1Mn_h2o-OH-IV-HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194575
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: 3 4

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: -1022.81044719 Eh

Spin

S^2

S**2 before annihilation = 3.8618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5868 3.7874 0.9167 6.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0916 -78.1488 -84.9586 -4.5585 -5.5759 14.6161

JOB |

Energies

Energy Value Units
SCF Done: -1022.81044719 Eh
Zero-point correction 0.427541 Eh
Thermal correction to Energy 0.447435 Eh
Thermal correction to Enthalpy 0.448379 Eh
Thermal correction to Gibbs Free Energy 0.381272 Eh
Sum of electronic and zero-point Energies -1022.382906 Eh
Sum of electronic and thermal Energies -1022.363012 Eh
Sum of electronic and thermal Enthalpies -1022.362068 Eh
Sum of electronic and thermal Free Energies -1022.429175 Eh

Spin

S^2

S**2 before annihilation = 3.8618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5868 3.7874 0.9167 6.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0916 -78.1488 -84.9586 -4.5585 -5.5759 14.6161

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