GENERAL INFO

Title: Mn_31a_29_OH_HSb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199128
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H16MnN3O5
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: -1454.45596454 Eh

Spin

S^2

S**2 before annihilation = 6.0596

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0296 9.7034 -5.8989 15.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7093 -151.1483 -235.0174 -5.4923 8.7095 -15.6505

JOB |

Energies

Energy Value Units
SCF Done: -1454.45596454 Eh
Zero-point correction 0.336901 Eh
Thermal correction to Energy 0.363578 Eh
Thermal correction to Enthalpy 0.364522 Eh
Thermal correction to Gibbs Free Energy 0.276839 Eh
Sum of electronic and zero-point Energies -1454.119063 Eh
Sum of electronic and thermal Energies -1454.092387 Eh
Sum of electronic and thermal Enthalpies -1454.091442 Eh
Sum of electronic and thermal Free Energies -1454.179126 Eh

Spin

S^2

S**2 before annihilation = 6.0596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0296 9.7034 -5.8989 15.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7093 -151.1483 -235.0174 -5.4923 8.7095 -15.6505

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