GENERAL INFO

Title: Mn_3a1_21_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199118
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H19MnN5O3
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: 1 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: -1529.44952982 Eh

Spin

S^2

S**2 before annihilation = 6.0637

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7801 18.3058 -2.1728 19.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6391 -159.0971 -171.8362 -3.3193 -6.1836 27.6375

JOB |

Energies

Energy Value Units
SCF Done: -1529.44952982 Eh
Zero-point correction 0.391909 Eh
Thermal correction to Energy 0.420560 Eh
Thermal correction to Enthalpy 0.421504 Eh
Thermal correction to Gibbs Free Energy 0.329258 Eh
Sum of electronic and zero-point Energies -1529.057621 Eh
Sum of electronic and thermal Energies -1529.028970 Eh
Sum of electronic and thermal Enthalpies -1529.028026 Eh
Sum of electronic and thermal Free Energies -1529.120272 Eh

Spin

S^2

S**2 before annihilation = 6.0637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7801 18.3058 -2.1728 19.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6390 -159.0971 -171.8362 -3.3193 -6.1836 27.6375

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