GENERAL INFO

Title: //tpssh_molsimps Mn_31a_30//tpssh_molsimps/Mn_31a_30 OH//tpssh_molsimps/Mn_31a_30/OH HS Mn_31a_30_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197175
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: -1300.79524827 Eh

Spin

S^2

S**2 before annihilation = 6.0600

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6366 8.1477 5.7952 15.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3623 -149.5909 -198.5040 -2.7446 -6.5499 32.8355

JOB |

Energies

Energy Value Units
SCF Done: -1300.79524827 Eh
Zero-point correction 0.289785 Eh
Thermal correction to Energy 0.314105 Eh
Thermal correction to Enthalpy 0.315049 Eh
Thermal correction to Gibbs Free Energy 0.231698 Eh
Sum of electronic and zero-point Energies -1300.505463 Eh
Sum of electronic and thermal Energies -1300.481144 Eh
Sum of electronic and thermal Enthalpies -1300.480199 Eh
Sum of electronic and thermal Free Energies -1300.563550 Eh

Spin

S^2

S**2 before annihilation = 6.0600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6366 8.1477 5.7952 15.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3623 -149.5908 -198.5040 -2.7446 -6.5499 32.8355

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