GENERAL INFO

Title: Mn_31a_18_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199200
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19MnN4O4
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: 0 5

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: -1550.11556196 Eh

Spin

S^2

S**2 before annihilation = 6.0549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1682 11.3305 10.6661 15.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2146 -228.0812 -180.8476 14.5053 -0.6182 2.2992

JOB |

Energies

Energy Value Units
SCF Done: -1550.11556196 Eh
Zero-point correction 0.389714 Eh
Thermal correction to Energy 0.418861 Eh
Thermal correction to Enthalpy 0.419805 Eh
Thermal correction to Gibbs Free Energy 0.326212 Eh
Sum of electronic and zero-point Energies -1549.725848 Eh
Sum of electronic and thermal Energies -1549.696701 Eh
Sum of electronic and thermal Enthalpies -1549.695757 Eh
Sum of electronic and thermal Free Energies -1549.789350 Eh

Spin

S^2

S**2 before annihilation = 6.0549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1682 11.3305 10.6661 15.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2146 -228.0811 -180.8477 14.5053 -0.6182 2.2992

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