GENERAL INFO

Title: /TS/1Mn 1Mn_tsotherme
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194583
Program: Gaussian 09 EM64L-G09RevA.02
Author: Craig, Michael
Formula: C14H25MnN4O2
Calculation type: Geometry optimization TS
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1021.68104619 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.9162

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0056 4.3767 8.5877 9.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2183 -91.4912 -116.6054 -0.8861 -1.2987 -2.0423

JOB |

Energies

Energy Value Units
SCF Done: -1021.68104619 Eh
Zero-point correction 0.395107 Eh
Thermal correction to Energy 0.414233 Eh
Thermal correction to Enthalpy 0.415177 Eh
Thermal correction to Gibbs Free Energy 0.349891 Eh
Sum of electronic and zero-point Energies -1021.285939 Eh
Sum of electronic and thermal Energies -1021.266813 Eh
Sum of electronic and thermal Enthalpies -1021.265869 Eh
Sum of electronic and thermal Free Energies -1021.331155 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.9162

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0056 4.3767 8.5877 9.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2184 -91.4912 -116.6054 -0.8861 -1.2987 -2.0423

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