GENERAL INFO

Title: //tpssh_molsimps Co_3a1_28//tpssh_molsimps/Co_3a1_28 VAC//tpssh_molsimps/Co_3a1_28/VAC HS Co_3a1_28_VAC_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197163
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H17CoN3O4
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 4

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: -1573.39306590 Eh

Spin

S^2

S**2 before annihilation = 3.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1878 -7.9203 -0.9729 7.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6346 -144.7157 -265.8237 -0.9794 6.7410 9.4157

JOB |

Energies

Energy Value Units
SCF Done: -1573.39306590 Eh
Zero-point correction 0.369584 Eh
Thermal correction to Energy 0.397271 Eh
Thermal correction to Enthalpy 0.398215 Eh
Thermal correction to Gibbs Free Energy 0.306277 Eh
Sum of electronic and zero-point Energies -1573.023482 Eh
Sum of electronic and thermal Energies -1572.995795 Eh
Sum of electronic and thermal Enthalpies -1572.994851 Eh
Sum of electronic and thermal Free Energies -1573.086789 Eh

Spin

S^2

S**2 before annihilation = 3.7587

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1878 -7.9203 -0.9729 7.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6346 -144.7157 -265.8237 -0.9794 6.7410 9.4157

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