GENERAL INFO

Title: Co_31a_23_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198913
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: 1 6

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: -1553.83814704 Eh

Spin

S^2

S**2 before annihilation = 8.7707

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9881 14.3378 10.4869 18.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7119 -172.8304 -180.9602 -6.1693 -5.7011 -18.7821

JOB |

Energies

Energy Value Units
SCF Done: -1553.83814704 Eh
Zero-point correction 0.393061 Eh
Thermal correction to Energy 0.421279 Eh
Thermal correction to Enthalpy 0.422223 Eh
Thermal correction to Gibbs Free Energy 0.330667 Eh
Sum of electronic and zero-point Energies -1553.445086 Eh
Sum of electronic and thermal Energies -1553.416868 Eh
Sum of electronic and thermal Enthalpies -1553.415924 Eh
Sum of electronic and thermal Free Energies -1553.507480 Eh

Spin

S^2

S**2 before annihilation = 8.7707

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9881 14.3378 10.4869 18.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7120 -172.8304 -180.9603 -6.1693 -5.7011 -18.7821

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