GENERAL INFO

Title: Co_oct_desorbed_4_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198811
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C30H20CoN4O5
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: -1895.66002818 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9349 13.4533 18.7635 23.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1798 -171.3375 -279.2972 0.4037 -2.4077 44.8474

JOB |

Energies

Energy Value Units
SCF Done: -1895.66002818 Eh
Zero-point correction 0.443907 Eh
Thermal correction to Energy 0.475985 Eh
Thermal correction to Enthalpy 0.476930 Eh
Thermal correction to Gibbs Free Energy 0.378964 Eh
Sum of electronic and zero-point Energies -1895.216121 Eh
Sum of electronic and thermal Energies -1895.184043 Eh
Sum of electronic and thermal Enthalpies -1895.183099 Eh
Sum of electronic and thermal Free Energies -1895.281064 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9349 13.4533 18.7635 23.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1798 -171.3375 -279.2972 0.4037 -2.4077 44.8474

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