GENERAL INFO

Title: //tpssh_molsimps Co_3a1_28//tpssh_molsimps/Co_3a1_28 OOH//tpssh_molsimps/Co_3a1_28/OOH LS Co_3a1_28_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197162
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18CoN3O6
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: -1724.34747847 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0599 3.0678 6.3715 7.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8942 -172.0877 -251.0149 -3.3649 -4.0252 22.5052

JOB |

Energies

Energy Value Units
SCF Done: -1724.34747847 Eh
Zero-point correction 0.389966 Eh
Thermal correction to Energy 0.419120 Eh
Thermal correction to Enthalpy 0.420064 Eh
Thermal correction to Gibbs Free Energy 0.329642 Eh
Sum of electronic and zero-point Energies -1723.957512 Eh
Sum of electronic and thermal Energies -1723.928358 Eh
Sum of electronic and thermal Enthalpies -1723.927414 Eh
Sum of electronic and thermal Free Energies -1724.017837 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0599 3.0679 6.3715 7.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8944 -172.0877 -251.0150 -3.3649 -4.0252 22.5052

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