GENERAL INFO

Title: Co-16-OH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193522
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 29 H 26 Co 1 N 5 O 3
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: -1765.12275708 Eh
Zero-point correction 0.508771 Eh
Thermal correction to Energy 0.539496 Eh
Thermal correction to Enthalpy 0.540440 Eh
Thermal correction to Gibbs Free Energy 0.450837 Eh
Sum of electronic and zero-point Energies -1764.613986 Eh
Sum of electronic and thermal Energies -1764.583261 Eh
Sum of electronic and thermal Enthalpies -1764.582317 Eh
Sum of electronic and thermal Free Energies -1764.671921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8104 -0.2054 2.9479 3.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8415 -143.6972 -155.9079 10.1216 -4.4052 0.3946

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