GENERAL INFO

Title: Co_31a_20_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198921
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C28H20CoN5O3
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: -1723.54149959 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0218 8.0148 17.0184 20.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3346 -163.1465 -197.9627 38.6116 -3.5854 -17.2523

JOB |

Energies

Energy Value Units
SCF Done: -1723.54149959 Eh
Zero-point correction 0.431035 Eh
Thermal correction to Energy 0.460084 Eh
Thermal correction to Enthalpy 0.461028 Eh
Thermal correction to Gibbs Free Energy 0.370291 Eh
Sum of electronic and zero-point Energies -1723.110465 Eh
Sum of electronic and thermal Energies -1723.081415 Eh
Sum of electronic and thermal Enthalpies -1723.080471 Eh
Sum of electronic and thermal Free Energies -1723.171209 Eh

Spin

S^2

S**2 before annihilation = 0.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0218 8.0148 17.0184 20.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3346 -163.1465 -197.9627 38.6116 -3.5854 -17.2523

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