GENERAL INFO

Title: Co_3a1_11_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198866
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C27H20CoN4O3
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: -1630.81730019 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0044 3.7151 9.0270 9.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8826 -179.9838 -200.1995 8.6726 -1.1731 18.4230

JOB |

Energies

Energy Value Units
SCF Done: -1630.81730019 Eh
Zero-point correction 0.417780 Eh
Thermal correction to Energy 0.445762 Eh
Thermal correction to Enthalpy 0.446706 Eh
Thermal correction to Gibbs Free Energy 0.358816 Eh
Sum of electronic and zero-point Energies -1630.399520 Eh
Sum of electronic and thermal Energies -1630.371539 Eh
Sum of electronic and thermal Enthalpies -1630.370594 Eh
Sum of electronic and thermal Free Energies -1630.458485 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0044 3.7151 9.0270 9.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8826 -179.9838 -200.1994 8.6726 -1.1731 18.4230

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