GENERAL INFO

Title: Co_3a1_2_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198860
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C32H24CoN6O
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: 2 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: -1782.53998908 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3457 -6.9930 9.2704 12.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1797 -118.5500 -167.5027 -0.0875 -0.5421 0.5580

JOB |

Energies

Energy Value Units
SCF Done: -1782.53998908 Eh
Zero-point correction 0.498695 Eh
Thermal correction to Energy 0.529718 Eh
Thermal correction to Enthalpy 0.530662 Eh
Thermal correction to Gibbs Free Energy 0.435024 Eh
Sum of electronic and zero-point Energies -1782.041294 Eh
Sum of electronic and thermal Energies -1782.010271 Eh
Sum of electronic and thermal Enthalpies -1782.009327 Eh
Sum of electronic and thermal Free Energies -1782.104965 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3457 -6.9930 9.2704 12.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1796 -118.5500 -167.5027 -0.0875 -0.5421 0.5580

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