GENERAL INFO

Title: //tpssh_molsimps Co_31a_26//tpssh_molsimps/Co_31a_26 OOH//tpssh_molsimps/Co_31a_26/OOH LS Co_31a_26_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197138
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: -1740.36042419 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2487 14.5407 0.6106 14.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3092 -167.6499 -248.1412 -21.7826 8.9890 -8.3314

JOB |

Energies

Energy Value Units
SCF Done: -1740.36042419 Eh
Zero-point correction 0.377670 Eh
Thermal correction to Energy 0.406657 Eh
Thermal correction to Enthalpy 0.407601 Eh
Thermal correction to Gibbs Free Energy 0.317075 Eh
Sum of electronic and zero-point Energies -1739.982754 Eh
Sum of electronic and thermal Energies -1739.953767 Eh
Sum of electronic and thermal Enthalpies -1739.952823 Eh
Sum of electronic and thermal Free Energies -1740.043349 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2487 14.5407 0.6106 14.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3092 -167.6499 -248.1412 -21.7826 8.9890 -8.3314

Report data Creative Commons License
This HTML file Creative Commons License