GENERAL INFO

Title: //tpssh_molsimps Mn_3a1_5_//tpssh_molsimps/Mn_3a1_5_ OOH//tpssh_molsimps/Mn_3a1_5_/OOH HS Mn_3a1_5_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197131
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24MnN5O2
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: 2 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: -1647.56697020 Eh

Spin

S^2

S**2 before annihilation = 6.1186

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3526 -2.4948 6.2712 7.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3388 -131.1618 -151.0575 18.0217 10.0699 3.8656

JOB |

Energies

Energy Value Units
SCF Done: -1647.56697020 Eh
Zero-point correction 0.476585 Eh
Thermal correction to Energy 0.508469 Eh
Thermal correction to Enthalpy 0.509413 Eh
Thermal correction to Gibbs Free Energy 0.409790 Eh
Sum of electronic and zero-point Energies -1647.090385 Eh
Sum of electronic and thermal Energies -1647.058501 Eh
Sum of electronic and thermal Enthalpies -1647.057557 Eh
Sum of electronic and thermal Free Energies -1647.157181 Eh

Spin

S^2

S**2 before annihilation = 6.1186

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3526 -2.4948 6.2712 7.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3387 -131.1619 -151.0575 18.0217 10.0699 3.8656

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