GENERAL INFO

Title: Mn_31a_26_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199186
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H16MnN4O5
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: -1623.25296625 Eh

Spin

S^2

S**2 before annihilation = 2.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0845 9.2394 2.8340 9.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4394 -155.5505 -216.7083 14.5836 -2.2744 -2.2033

JOB |

Energies

Energy Value Units
SCF Done: -1623.25296625 Eh
Zero-point correction 0.362350 Eh
Thermal correction to Energy 0.389821 Eh
Thermal correction to Enthalpy 0.390765 Eh
Thermal correction to Gibbs Free Energy 0.302739 Eh
Sum of electronic and zero-point Energies -1622.890616 Eh
Sum of electronic and thermal Energies -1622.863145 Eh
Sum of electronic and thermal Enthalpies -1622.862201 Eh
Sum of electronic and thermal Free Energies -1622.950228 Eh

Spin

S^2

S**2 before annihilation = 2.7754

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0845 9.2394 2.8340 9.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4394 -155.5505 -216.7083 14.5836 -2.2744 -2.2033

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