GENERAL INFO

Title: Co_32a_34_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198873
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H13CoN6O3
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: -1431.10047172 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6334 14.9631 9.1978 17.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1306 -155.3209 -142.9492 5.2650 31.4385 -14.9454

JOB |

Energies

Energy Value Units
SCF Done: -1431.10047172 Eh
Zero-point correction 0.304482 Eh
Thermal correction to Energy 0.326723 Eh
Thermal correction to Enthalpy 0.327667 Eh
Thermal correction to Gibbs Free Energy 0.253111 Eh
Sum of electronic and zero-point Energies -1430.795990 Eh
Sum of electronic and thermal Energies -1430.773749 Eh
Sum of electronic and thermal Enthalpies -1430.772805 Eh
Sum of electronic and thermal Free Energies -1430.847361 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6334 14.9631 9.1978 17.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1306 -155.3209 -142.9492 5.2650 31.4385 -14.9454

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