GENERAL INFO

Title: Mn_3a1_19_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199122
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20MnN6O3
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: -1699.12074409 Eh

Spin

S^2

S**2 before annihilation = 6.0587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4802 18.4794 -6.8306 19.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0691 -144.8501 -208.6658 7.6077 -7.9896 15.9304

JOB |

Energies

Energy Value Units
SCF Done: -1699.12074409 Eh
Zero-point correction 0.426443 Eh
Thermal correction to Energy 0.457228 Eh
Thermal correction to Enthalpy 0.458173 Eh
Thermal correction to Gibbs Free Energy 0.360370 Eh
Sum of electronic and zero-point Energies -1698.694301 Eh
Sum of electronic and thermal Energies -1698.663516 Eh
Sum of electronic and thermal Enthalpies -1698.662571 Eh
Sum of electronic and thermal Free Energies -1698.760374 Eh

Spin

S^2

S**2 before annihilation = 6.0587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4802 18.4794 -6.8306 19.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0691 -144.8500 -208.6657 7.6077 -7.9896 15.9304

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