GENERAL INFO

Title: Mn_31a_18_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199198
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18MnN4O4
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: -1549.28344063 Eh

Spin

S^2

S**2 before annihilation = 3.0011

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6627 19.7647 9.4154 22.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1261 -155.0818 -177.3198 16.6379 1.7722 -12.8648

JOB |

Energies

Energy Value Units
SCF Done: -1549.28344063 Eh
Zero-point correction 0.381354 Eh
Thermal correction to Energy 0.408866 Eh
Thermal correction to Enthalpy 0.409810 Eh
Thermal correction to Gibbs Free Energy 0.321870 Eh
Sum of electronic and zero-point Energies -1548.902087 Eh
Sum of electronic and thermal Energies -1548.874575 Eh
Sum of electronic and thermal Enthalpies -1548.873631 Eh
Sum of electronic and thermal Free Energies -1548.961570 Eh

Spin

S^2

S**2 before annihilation = 3.0011

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6627 19.7647 9.4154 22.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1261 -155.0818 -177.3198 16.6379 1.7722 -12.8648

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