GENERAL INFO

Title: //tpssh_molsimps Co_3a1_26//tpssh_molsimps/Co_3a1_26 OOH//tpssh_molsimps/Co_3a1_26/OOH LS Co_3a1_26_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197053
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H17CoN4O6
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 1

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: -1740.35474854 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7631 4.8616 5.6621 7.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8723 -172.1550 -249.8896 4.4402 1.8075 22.5852

JOB |

Energies

Energy Value Units
SCF Done: -1740.35474854 Eh
Zero-point correction 0.377181 Eh
Thermal correction to Energy 0.406355 Eh
Thermal correction to Enthalpy 0.407299 Eh
Thermal correction to Gibbs Free Energy 0.316406 Eh
Sum of electronic and zero-point Energies -1739.977568 Eh
Sum of electronic and thermal Energies -1739.948394 Eh
Sum of electronic and thermal Enthalpies -1739.947450 Eh
Sum of electronic and thermal Free Energies -1740.038342 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7631 4.8616 5.6621 7.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8722 -172.1549 -249.8895 4.4402 1.8075 22.5852

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