GENERAL INFO

Title: //tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ OOH//tpssh_molsimps/Mn_41a_1_/OOH HS Mn_41a_1_OOH_HS-cartesianb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197124
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H19MnN6O2
Calculation type: Geometry optimization TS
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: -1661.42771327 Eh

Spin

S^2

S**2 before annihilation = 6.0541

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2870 -9.8130 -0.6842 18.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6001 -167.0701 -171.4750 25.7433 0.2739 1.6927

JOB |

Energies

Energy Value Units
SCF Done: -1661.42771327 Eh
Zero-point correction 0.413916 Eh
Thermal correction to Energy 0.444000 Eh
Thermal correction to Enthalpy 0.444944 Eh
Thermal correction to Gibbs Free Energy 0.350514 Eh
Sum of electronic and zero-point Energies -1661.013797 Eh
Sum of electronic and thermal Energies -1660.983714 Eh
Sum of electronic and thermal Enthalpies -1660.982770 Eh
Sum of electronic and thermal Free Energies -1661.077199 Eh

Spin

S^2

S**2 before annihilation = 6.0541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.2870 -9.8130 -0.6842 18.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6000 -167.0701 -171.4750 25.7433 0.2739 1.6927

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