GENERAL INFO

Title: //tpssh_molsimps Mn_oct_desorbed_3_//tpssh_molsimps/Mn_oct_desorbed_3_ OOH//tpssh_molsimps/Mn_oct_desorbed_3_/OOH HS Mn_oct_desorbed_3_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197099
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18MnN5O6
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: -1792.72505980 Eh

Spin

S^2

S**2 before annihilation = 6.1617

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7918 7.3407 20.4340 22.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5962 -262.9540 -195.3254 -45.9798 7.6429 -4.8023

JOB |

Energies

Energy Value Units
SCF Done: -1792.72505980 Eh
Zero-point correction 0.397183 Eh
Thermal correction to Energy 0.429169 Eh
Thermal correction to Enthalpy 0.430113 Eh
Thermal correction to Gibbs Free Energy 0.329980 Eh
Sum of electronic and zero-point Energies -1792.327877 Eh
Sum of electronic and thermal Energies -1792.295891 Eh
Sum of electronic and thermal Enthalpies -1792.294947 Eh
Sum of electronic and thermal Free Energies -1792.395080 Eh

Spin

S^2

S**2 before annihilation = 6.1617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7918 7.3407 20.4340 22.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5961 -262.9540 -195.3254 -45.9798 7.6428 -4.8023

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