GENERAL INFO

Title: Mn_31a_23_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199194
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H19MnN4O3
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: -1512.56974930 Eh

Spin

S^2

S**2 before annihilation = 2.6589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4805 11.3843 7.5230 16.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7917 -144.7818 -159.8137 1.6040 -1.8070 -15.0702

JOB |

Energies

Energy Value Units
SCF Done: -1512.56974930 Eh
Zero-point correction 0.396060 Eh
Thermal correction to Energy 0.423040 Eh
Thermal correction to Enthalpy 0.423985 Eh
Thermal correction to Gibbs Free Energy 0.337315 Eh
Sum of electronic and zero-point Energies -1512.173690 Eh
Sum of electronic and thermal Energies -1512.146709 Eh
Sum of electronic and thermal Enthalpies -1512.145765 Eh
Sum of electronic and thermal Free Energies -1512.232434 Eh

Spin

S^2

S**2 before annihilation = 2.6589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4805 11.3843 7.5230 16.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7917 -144.7818 -159.8137 1.6040 -1.8070 -15.0702

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