GENERAL INFO

Title: Co_3a1_9_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198822
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H19CoN5O3
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: -1646.82103603 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7464 6.4256 -10.8204 12.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6920 -179.1072 -201.0854 14.3266 -1.5810 -14.9894

JOB |

Energies

Energy Value Units
SCF Done: -1646.82103603 Eh
Zero-point correction 0.405337 Eh
Thermal correction to Energy 0.433151 Eh
Thermal correction to Enthalpy 0.434095 Eh
Thermal correction to Gibbs Free Energy 0.346782 Eh
Sum of electronic and zero-point Energies -1646.415699 Eh
Sum of electronic and thermal Energies -1646.387885 Eh
Sum of electronic and thermal Enthalpies -1646.386941 Eh
Sum of electronic and thermal Free Energies -1646.474254 Eh

Spin

S^2

S**2 before annihilation = 0.7579

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7464 6.4256 -10.8204 12.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6920 -179.1072 -201.0854 14.3266 -1.5810 -14.9894

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