GENERAL INFO

Title: //tpssh_molsimps Co_3a1_22//tpssh_molsimps/Co_3a1_22 OOH//tpssh_molsimps/Co_3a1_22/OOH LS Co_3a1_22_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197050
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H22CoN4O4
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: 1 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: -1783.34478058 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3062 16.2196 0.0405 16.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4318 -146.9254 -208.7214 3.6089 3.4642 15.2929

JOB |

Energies

Energy Value Units
SCF Done: -1783.34478058 Eh
Zero-point correction 0.458378 Eh
Thermal correction to Energy 0.489402 Eh
Thermal correction to Enthalpy 0.490346 Eh
Thermal correction to Gibbs Free Energy 0.396151 Eh
Sum of electronic and zero-point Energies -1782.886402 Eh
Sum of electronic and thermal Energies -1782.855379 Eh
Sum of electronic and thermal Enthalpies -1782.854435 Eh
Sum of electronic and thermal Free Energies -1782.948629 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3062 16.2196 0.0405 16.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4316 -146.9254 -208.7213 3.6089 3.4642 15.2929

Report data Creative Commons License
This HTML file Creative Commons License