GENERAL INFO

Title: //tpssh_molsimps Co_3a1_9_//tpssh_molsimps/Co_3a1_9_ OOH//tpssh_molsimps/Co_3a1_9_/OOH LS Co_3a1_9_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197056
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C26H20CoN5O4
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: -1722.64038897 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7826 8.8557 -10.4040 13.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4127 -187.1124 -214.3713 13.5321 -2.2054 -12.3504

JOB |

Energies

Energy Value Units
SCF Done: -1722.64038897 Eh
Zero-point correction 0.420451 Eh
Thermal correction to Energy 0.449741 Eh
Thermal correction to Enthalpy 0.450685 Eh
Thermal correction to Gibbs Free Energy 0.360583 Eh
Sum of electronic and zero-point Energies -1722.219938 Eh
Sum of electronic and thermal Energies -1722.190648 Eh
Sum of electronic and thermal Enthalpies -1722.189704 Eh
Sum of electronic and thermal Free Energies -1722.279806 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7826 8.8558 -10.4040 13.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4126 -187.1124 -214.3713 13.5321 -2.2054 -12.3504

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