GENERAL INFO

Title: //tpssh_molsimps Mn_31a_20//tpssh_molsimps/Mn_31a_20 OH//tpssh_molsimps/Mn_31a_20/OH HS Mn_31a_20_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197191
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H21MnN5O3
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: -1683.11022091 Eh

Spin

S^2

S**2 before annihilation = 6.0625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1693 8.7999 21.3493 23.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0493 -179.6893 -211.2656 14.9368 -14.0461 -25.6254

JOB |

Energies

Energy Value Units
SCF Done: -1683.11022091 Eh
Zero-point correction 0.438932 Eh
Thermal correction to Energy 0.470077 Eh
Thermal correction to Enthalpy 0.471021 Eh
Thermal correction to Gibbs Free Energy 0.373434 Eh
Sum of electronic and zero-point Energies -1682.671289 Eh
Sum of electronic and thermal Energies -1682.640144 Eh
Sum of electronic and thermal Enthalpies -1682.639200 Eh
Sum of electronic and thermal Free Energies -1682.736787 Eh

Spin

S^2

S**2 before annihilation = 6.0625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1694 8.7999 21.3493 23.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0493 -179.6893 -211.2655 14.9369 -14.0461 -25.6254

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