GENERAL INFO

Title: Mn_31a_27_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199130
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H15MnN4O5
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: -1470.46259341 Eh

Spin

S^2

S**2 before annihilation = 6.0640

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7687 12.4939 -2.2294 16.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4011 -154.5648 -229.8906 2.1923 10.7679 -21.1528

JOB |

Energies

Energy Value Units
SCF Done: -1470.46259341 Eh
Zero-point correction 0.324191 Eh
Thermal correction to Energy 0.350806 Eh
Thermal correction to Enthalpy 0.351750 Eh
Thermal correction to Gibbs Free Energy 0.263824 Eh
Sum of electronic and zero-point Energies -1470.138402 Eh
Sum of electronic and thermal Energies -1470.111788 Eh
Sum of electronic and thermal Enthalpies -1470.110843 Eh
Sum of electronic and thermal Free Energies -1470.198769 Eh

Spin

S^2

S**2 before annihilation = 6.0640

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7687 12.4939 -2.2294 16.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4011 -154.5648 -229.8906 2.1923 10.7679 -21.1528

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