GENERAL INFO

Title: Co-16-VAC-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193524
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 29 H 25 Co 1 N 5 O 2
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 4

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: -1689.31086223 Eh
Zero-point correction 0.495434 Eh
Thermal correction to Energy 0.525231 Eh
Thermal correction to Enthalpy 0.526175 Eh
Thermal correction to Gibbs Free Energy 0.436066 Eh
Sum of electronic and zero-point Energies -1688.815428 Eh
Sum of electronic and thermal Energies -1688.785631 Eh
Sum of electronic and thermal Enthalpies -1688.784687 Eh
Sum of electronic and thermal Free Energies -1688.874796 Eh

Spin

S^2

S**2 before annihilation = 3.7554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -3.8830 3.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8329 -145.4645 -146.2369 10.0845 0.0002 0.0011

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