GENERAL INFO

Title: Co-16-OOH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193520
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 29 H 26 Co 1 N 5 O 4
Calculation type: Single point Structure
Method(s): RTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

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: -1840.26157846 Eh
Zero-point correction 0.512505 Eh
Thermal correction to Energy 0.544590 Eh
Thermal correction to Enthalpy 0.545535 Eh
Thermal correction to Gibbs Free Energy 0.452844 Eh
Sum of electronic and zero-point Energies -1839.749073 Eh
Sum of electronic and thermal Energies -1839.716988 Eh
Sum of electronic and thermal Enthalpies -1839.716044 Eh
Sum of electronic and thermal Free Energies -1839.808734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4452 0.3361 4.4479 4.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9596 -144.6758 -165.3326 13.3913 2.7046 -0.1782

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