GENERAL INFO

Title: Mn_32a_34_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199171
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H14MnN6O3
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 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: -1390.66648094 Eh

Spin

S^2

S**2 before annihilation = 6.0577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4374 16.9265 6.6512 18.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1943 -165.7007 -140.4094 23.6866 34.5753 -21.4932

JOB |

Energies

Energy Value Units
SCF Done: -1390.66648094 Eh
Zero-point correction 0.312958 Eh
Thermal correction to Energy 0.337066 Eh
Thermal correction to Enthalpy 0.338011 Eh
Thermal correction to Gibbs Free Energy 0.257572 Eh
Sum of electronic and zero-point Energies -1390.353523 Eh
Sum of electronic and thermal Energies -1390.329415 Eh
Sum of electronic and thermal Enthalpies -1390.328470 Eh
Sum of electronic and thermal Free Energies -1390.408909 Eh

Spin

S^2

S**2 before annihilation = 6.0577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4374 16.9265 6.6512 18.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1943 -165.7007 -140.4094 23.6866 34.5753 -21.4932

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