GENERAL INFO

Title: Co_41a_2_oxo_LS-f_3e-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198820
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H19CoN5O
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 2

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: -1610.72442770 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9355 -6.5086 0.6211 12.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5998 -176.5690 -174.7364 -24.6202 2.3669 0.2996

JOB |

Energies

Energy Value Units
SCF Done: -1610.72442770 Eh
Zero-point correction 0.414858 Eh
Thermal correction to Energy 0.441709 Eh
Thermal correction to Enthalpy 0.442654 Eh
Thermal correction to Gibbs Free Energy 0.358637 Eh
Sum of electronic and zero-point Energies -1610.309570 Eh
Sum of electronic and thermal Energies -1610.282718 Eh
Sum of electronic and thermal Enthalpies -1610.281774 Eh
Sum of electronic and thermal Free Energies -1610.365791 Eh

Spin

S^2

S**2 before annihilation = 0.7584

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9355 -6.5086 0.6211 12.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5998 -176.5690 -174.7364 -24.6202 2.3669 0.2996

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