GENERAL INFO

Title: //tpssh_molsimps Mn_3a1_30//tpssh_molsimps/Mn_3a1_30 OOH//tpssh_molsimps/Mn_3a1_30/OOH HS Mn_3a1_30_OOH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197059
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C17H14MnN3O6
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: -1375.93258559 Eh

Spin

S^2

S**2 before annihilation = 6.1118

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7910 1.3945 0.1871 3.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0211 -145.8785 -217.3403 -9.0027 15.5431 13.7579

JOB |

Energies

Energy Value Units
SCF Done: -1375.93258559 Eh
Zero-point correction 0.293153 Eh
Thermal correction to Energy 0.318964 Eh
Thermal correction to Enthalpy 0.319908 Eh
Thermal correction to Gibbs Free Energy 0.233314 Eh
Sum of electronic and zero-point Energies -1375.639432 Eh
Sum of electronic and thermal Energies -1375.613622 Eh
Sum of electronic and thermal Enthalpies -1375.612678 Eh
Sum of electronic and thermal Free Energies -1375.699272 Eh

Spin

S^2

S**2 before annihilation = 6.1118

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7910 1.3945 0.1871 3.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0210 -145.8785 -217.3403 -9.0027 15.5431 13.7579

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