GENERAL INFO

Title: Co_3a1_6_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198827
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H22CoN5O
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 1

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: -1459.88029831 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 -2.0277 7.1759 7.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6081 -107.6183 -131.7843 -11.6637 0.7660 4.8798

JOB |

Energies

Energy Value Units
SCF Done: -1459.88029831 Eh
Zero-point correction 0.429576 Eh
Thermal correction to Energy 0.455615 Eh
Thermal correction to Enthalpy 0.456559 Eh
Thermal correction to Gibbs Free Energy 0.374540 Eh
Sum of electronic and zero-point Energies -1459.450723 Eh
Sum of electronic and thermal Energies -1459.424683 Eh
Sum of electronic and thermal Enthalpies -1459.423739 Eh
Sum of electronic and thermal Free Energies -1459.505758 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 -2.0277 7.1759 7.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6082 -107.6184 -131.7844 -11.6637 0.7660 4.8798

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