GENERAL INFO

Title: /1Mn/E_oh_o_v 1Mn_concerted-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194568
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H25MnN4O2
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: -1021.71197616 Eh

Spin

S^2

S**2 before annihilation = 2.3638

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1049 1.2049 6.1585 6.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0439 -98.4538 -105.5166 0.2836 -4.9911 0.2779

JOB |

Energies

Energy Value Units
SCF Done: -1021.71197616 Eh
Zero-point correction 0.400595 Eh
Thermal correction to Energy 0.420439 Eh
Thermal correction to Enthalpy 0.421383 Eh
Thermal correction to Gibbs Free Energy 0.355019 Eh
Sum of electronic and zero-point Energies -1021.311382 Eh
Sum of electronic and thermal Energies -1021.291537 Eh
Sum of electronic and thermal Enthalpies -1021.290593 Eh
Sum of electronic and thermal Free Energies -1021.356957 Eh

Spin

S^2

S**2 before annihilation = 2.3638

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1049 1.2049 6.1585 6.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0439 -98.4537 -105.5166 0.2836 -4.9911 0.2779

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