GENERAL INFO

Title: //tpssh_molsimps Mn_32a_31//tpssh_molsimps/Mn_32a_31 OOH//tpssh_molsimps/Mn_32a_31/OOH HS Mn_32a_31_OOH_HS-fromOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197042
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18MnN7O2
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: -1524.79040225 Eh

Spin

S^2

S**2 before annihilation = 6.1338

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6793 0.2451 2.4154 6.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1002 -108.3974 -155.7975 -5.2296 22.8752 11.6511

JOB |

Energies

Energy Value Units
SCF Done: -1524.79040225 Eh
Zero-point correction 0.384684 Eh
Thermal correction to Energy 0.412127 Eh
Thermal correction to Enthalpy 0.413071 Eh
Thermal correction to Gibbs Free Energy 0.325160 Eh
Sum of electronic and zero-point Energies -1524.405718 Eh
Sum of electronic and thermal Energies -1524.378275 Eh
Sum of electronic and thermal Enthalpies -1524.377331 Eh
Sum of electronic and thermal Free Energies -1524.465242 Eh

Spin

S^2

S**2 before annihilation = 6.1338

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6793 0.2451 2.4154 6.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1002 -108.3974 -155.7975 -5.2295 22.8752 11.6511

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