GENERAL INFO

Title: Co_31a_26_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198906
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C24H16CoN4O5
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: -1664.54486932 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5658 16.0704 -0.0055 16.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4694 -175.9842 -236.2352 -18.0655 8.5648 -1.8578

JOB |

Energies

Energy Value Units
SCF Done: -1664.54486932 Eh
Zero-point correction 0.362603 Eh
Thermal correction to Energy 0.389892 Eh
Thermal correction to Enthalpy 0.390836 Eh
Thermal correction to Gibbs Free Energy 0.303406 Eh
Sum of electronic and zero-point Energies -1664.182267 Eh
Sum of electronic and thermal Energies -1664.154977 Eh
Sum of electronic and thermal Enthalpies -1664.154033 Eh
Sum of electronic and thermal Free Energies -1664.241464 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5658 16.0704 -0.0055 16.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4694 -175.9843 -236.2352 -18.0655 8.5648 -1.8578

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