GENERAL INFO

Title: //tpssh_molsimps Co_3a1_27//tpssh_molsimps/Co_3a1_27 OOH//tpssh_molsimps/Co_3a1_27/OOH LS Co_3a1_27_OOH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197222
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C20H15CoN4O6
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: -1586.69416218 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 6.9447 3.9323 7.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2779 -150.3048 -231.0189 -16.5008 12.9136 9.4234

JOB |

Energies

Energy Value Units
SCF Done: -1586.69416218 Eh
Zero-point correction 0.330595 Eh
Thermal correction to Energy 0.357059 Eh
Thermal correction to Enthalpy 0.358003 Eh
Thermal correction to Gibbs Free Energy 0.273534 Eh
Sum of electronic and zero-point Energies -1586.363567 Eh
Sum of electronic and thermal Energies -1586.337104 Eh
Sum of electronic and thermal Enthalpies -1586.336159 Eh
Sum of electronic and thermal Free Energies -1586.420628 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2539 6.9447 3.9323 7.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2780 -150.3048 -231.0190 -16.5008 12.9136 9.4234

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