GENERAL INFO

Title: Co_31a_3_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198900
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H23CoN6O
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: -1629.54627303 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7435 -0.6885 3.9094 6.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6020 -107.9851 -176.3639 7.4407 3.8706 3.4478

JOB |

Energies

Energy Value Units
SCF Done: -1629.54627303 Eh
Zero-point correction 0.463373 Eh
Thermal correction to Energy 0.492324 Eh
Thermal correction to Enthalpy 0.493268 Eh
Thermal correction to Gibbs Free Energy 0.404253 Eh
Sum of electronic and zero-point Energies -1629.082900 Eh
Sum of electronic and thermal Energies -1629.053949 Eh
Sum of electronic and thermal Enthalpies -1629.053005 Eh
Sum of electronic and thermal Free Energies -1629.142020 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7435 -0.6885 3.9094 6.1853

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6020 -107.9851 -176.3639 7.4407 3.8706 3.4478

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