GENERAL INFO

Title: //tpssh_molsimps Mn_3a1_15//tpssh_molsimps/Mn_3a1_15 OH//tpssh_molsimps/Mn_3a1_15/OH HS Mn_3a1_15_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197080
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20MnN5O4
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: -1719.79540408 Eh

Spin

S^2

S**2 before annihilation = 6.0489

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7427 3.8988 18.5386 18.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2404 -229.1626 -190.6074 5.1460 4.9382 -28.0980

JOB |

Energies

Energy Value Units
SCF Done: -1719.79540408 Eh
Zero-point correction 0.423868 Eh
Thermal correction to Energy 0.455522 Eh
Thermal correction to Enthalpy 0.456466 Eh
Thermal correction to Gibbs Free Energy 0.355640 Eh
Sum of electronic and zero-point Energies -1719.371536 Eh
Sum of electronic and thermal Energies -1719.339882 Eh
Sum of electronic and thermal Enthalpies -1719.338938 Eh
Sum of electronic and thermal Free Energies -1719.439764 Eh

Spin

S^2

S**2 before annihilation = 6.0489

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7426 3.8988 18.5386 18.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2404 -229.1626 -190.6073 5.1460 4.9382 -28.0980

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