GENERAL INFO

Title: Mn_31a_25_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199190
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H15MnN5O5
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: 1 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: -1639.26254673 Eh

Spin

S^2

S**2 before annihilation = 2.7250

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 11.8261 0.1477 11.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4532 -147.0561 -217.8520 -16.5413 0.9016 11.9962

JOB |

Energies

Energy Value Units
SCF Done: -1639.26254673 Eh
Zero-point correction 0.349090 Eh
Thermal correction to Energy 0.376756 Eh
Thermal correction to Enthalpy 0.377700 Eh
Thermal correction to Gibbs Free Energy 0.288354 Eh
Sum of electronic and zero-point Energies -1638.913456 Eh
Sum of electronic and thermal Energies -1638.885791 Eh
Sum of electronic and thermal Enthalpies -1638.884847 Eh
Sum of electronic and thermal Free Energies -1638.974193 Eh

Spin

S^2

S**2 before annihilation = 2.7250

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 11.8261 0.1477 11.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4532 -147.0561 -217.8520 -16.5413 0.9016 11.9962

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