GENERAL INFO

Title: Mn_oct_desorbed_5_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199148
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19MnN4O5
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: -1701.57927520 Eh

Spin

S^2

S**2 before annihilation = 6.0604

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9470 -6.1433 20.6286 22.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4259 -279.6349 -190.0346 4.5324 -10.0109 3.1977

JOB |

Energies

Energy Value Units
SCF Done: -1701.57927520 Eh
Zero-point correction 0.406283 Eh
Thermal correction to Energy 0.437281 Eh
Thermal correction to Enthalpy 0.438226 Eh
Thermal correction to Gibbs Free Energy 0.339806 Eh
Sum of electronic and zero-point Energies -1701.172992 Eh
Sum of electronic and thermal Energies -1701.141994 Eh
Sum of electronic and thermal Enthalpies -1701.141050 Eh
Sum of electronic and thermal Free Energies -1701.239470 Eh

Spin

S^2

S**2 before annihilation = 6.0604

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9470 -6.1433 20.6286 22.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4259 -279.6350 -190.0345 4.5324 -10.0109 3.1977

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