GENERAL INFO

Title: b3lyp-Co-16-OH-III-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193469
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): RB3LYP
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: -1765.05942396 Eh
Zero-point correction 0.510528 Eh
Thermal correction to Energy 0.541025 Eh
Thermal correction to Enthalpy 0.541969 Eh
Thermal correction to Gibbs Free Energy 0.452843 Eh
Sum of electronic and zero-point Energies -1764.548896 Eh
Sum of electronic and thermal Energies -1764.518399 Eh
Sum of electronic and thermal Enthalpies -1764.517454 Eh
Sum of electronic and thermal Free Energies -1764.606581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9059 -0.2005 3.2269 3.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2124 -145.0502 -159.0170 10.2760 -4.9348 0.4739

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