GENERAL INFO

Title: Co_31a_29_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198904
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C21H15CoN3O5
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 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: -1494.87837731 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6816 11.0341 -4.5885 12.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4524 -155.1117 -219.3036 -1.2534 6.9056 -9.9802

JOB |

Energies

Energy Value Units
SCF Done: -1494.87837731 Eh
Zero-point correction 0.328606 Eh
Thermal correction to Energy 0.353221 Eh
Thermal correction to Enthalpy 0.354165 Eh
Thermal correction to Gibbs Free Energy 0.273167 Eh
Sum of electronic and zero-point Energies -1494.549771 Eh
Sum of electronic and thermal Energies -1494.525156 Eh
Sum of electronic and thermal Enthalpies -1494.524212 Eh
Sum of electronic and thermal Free Energies -1494.605210 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6816 11.0341 -4.5885 12.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4524 -155.1117 -219.3037 -1.2534 6.9056 -9.9802

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