GENERAL INFO

Title: Mn_3a1_20_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199155
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20MnN5O3
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: -1682.24354404 Eh

Spin

S^2

S**2 before annihilation = 2.3209

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4815 -0.7912 13.2628 14.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4704 -157.5285 -155.0488 9.1182 7.7020 -15.5990

JOB |

Energies

Energy Value Units
SCF Done: -1682.24354404 Eh
Zero-point correction 0.430165 Eh
Thermal correction to Energy 0.459691 Eh
Thermal correction to Enthalpy 0.460635 Eh
Thermal correction to Gibbs Free Energy 0.365347 Eh
Sum of electronic and zero-point Energies -1681.813379 Eh
Sum of electronic and thermal Energies -1681.783853 Eh
Sum of electronic and thermal Enthalpies -1681.782909 Eh
Sum of electronic and thermal Free Energies -1681.878197 Eh

Spin

S^2

S**2 before annihilation = 2.3209

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4815 -0.7912 13.2628 14.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4703 -157.5285 -155.0488 9.1182 7.7020 -15.5990

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