GENERAL INFO

Title: Co_32a_31_oh4_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198883
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C23H18CoN7O
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: 3 2

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: -1490.53346666 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8935 -0.0878 -1.7179 8.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1734 -70.7979 -130.3161 0.4879 -23.3567 0.6582

JOB |

Energies

Energy Value Units
SCF Done: -1490.53346666 Eh
Zero-point correction 0.385106 Eh
Thermal correction to Energy 0.409369 Eh
Thermal correction to Enthalpy 0.410313 Eh
Thermal correction to Gibbs Free Energy 0.332375 Eh
Sum of electronic and zero-point Energies -1490.148361 Eh
Sum of electronic and thermal Energies -1490.124098 Eh
Sum of electronic and thermal Enthalpies -1490.123154 Eh
Sum of electronic and thermal Free Energies -1490.201092 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8935 -0.0878 -1.7179 8.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1733 -70.7978 -130.3161 0.4879 -23.3567 0.6582

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