GENERAL INFO

Title: //tpssh_molsimps Mn_3a1_30//tpssh_molsimps/Mn_3a1_30 OH//tpssh_molsimps/Mn_3a1_30/OH HS Mn_3a1_30_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197061
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C17H14MnN3O5
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: -1300.79506068 Eh

Spin

S^2

S**2 before annihilation = 6.0593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 1.2498 -0.4632 2.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0562 -138.0691 -212.3349 6.7110 19.9775 1.5368

JOB |

Energies

Energy Value Units
SCF Done: -1300.79506068 Eh
Zero-point correction 0.289904 Eh
Thermal correction to Energy 0.314239 Eh
Thermal correction to Enthalpy 0.315183 Eh
Thermal correction to Gibbs Free Energy 0.232373 Eh
Sum of electronic and zero-point Energies -1300.505156 Eh
Sum of electronic and thermal Energies -1300.480822 Eh
Sum of electronic and thermal Enthalpies -1300.479878 Eh
Sum of electronic and thermal Free Energies -1300.562688 Eh

Spin

S^2

S**2 before annihilation = 6.0593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3372 1.2498 -0.4632 2.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0562 -138.0691 -212.3349 6.7109 19.9775 1.5368

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