GENERAL INFO

Title: Co_31a_21_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198919
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H18CoN5O3
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: 1 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: -1569.88047382 Eh

Spin

S^2

S**2 before annihilation = 0.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8036 14.9630 13.1374 20.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6038 -173.9237 -163.0858 13.1034 -9.5364 -9.1269

JOB |

Energies

Energy Value Units
SCF Done: -1569.88047382 Eh
Zero-point correction 0.384247 Eh
Thermal correction to Energy 0.410701 Eh
Thermal correction to Enthalpy 0.411645 Eh
Thermal correction to Gibbs Free Energy 0.326511 Eh
Sum of electronic and zero-point Energies -1569.496227 Eh
Sum of electronic and thermal Energies -1569.469773 Eh
Sum of electronic and thermal Enthalpies -1569.468828 Eh
Sum of electronic and thermal Free Energies -1569.553963 Eh

Spin

S^2

S**2 before annihilation = 0.7589

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8036 14.9630 13.1374 20.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6039 -173.9237 -163.0858 13.1034 -9.5364 -9.1269

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