GENERAL INFO

Title: Co_31a_23_O5_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198909
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H19CoN4O3
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: 2 3

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: -1553.65136613 Eh

Spin

S^2

S**2 before annihilation = 2.0192

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9918 12.7393 7.0994 16.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2950 -148.2704 -152.9476 -0.8386 0.7166 -16.8358

JOB |

Energies

Energy Value Units
SCF Done: -1553.65136613 Eh
Zero-point correction 0.397322 Eh
Thermal correction to Energy 0.423727 Eh
Thermal correction to Enthalpy 0.424671 Eh
Thermal correction to Gibbs Free Energy 0.340074 Eh
Sum of electronic and zero-point Energies -1553.254044 Eh
Sum of electronic and thermal Energies -1553.227639 Eh
Sum of electronic and thermal Enthalpies -1553.226695 Eh
Sum of electronic and thermal Free Energies -1553.311293 Eh

Spin

S^2

S**2 before annihilation = 2.0192

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9918 12.7392 7.0994 16.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2950 -148.2704 -152.9476 -0.8386 0.7166 -16.8358

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