GENERAL INFO

Title: Mn_31a_26_OH_HS-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199188
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H17MnN4O5
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: 0 5

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: -1624.12364754 Eh

Spin

S^2

S**2 before annihilation = 6.0612

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9835 15.8470 0.1670 18.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9680 -176.6466 -251.3008 -2.5621 -4.4371 3.9400

JOB |

Energies

Energy Value Units
SCF Done: -1624.12364754 Eh
Zero-point correction 0.370897 Eh
Thermal correction to Energy 0.400263 Eh
Thermal correction to Enthalpy 0.401207 Eh
Thermal correction to Gibbs Free Energy 0.307100 Eh
Sum of electronic and zero-point Energies -1623.752750 Eh
Sum of electronic and thermal Energies -1623.723385 Eh
Sum of electronic and thermal Enthalpies -1623.722441 Eh
Sum of electronic and thermal Free Energies -1623.816548 Eh

Spin

S^2

S**2 before annihilation = 6.0612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9835 15.8470 0.1670 18.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9680 -176.6466 -251.3008 -2.5621 -4.4371 3.9400

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