GENERAL INFO

Title: Cu-15-OH-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193516
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C 19 H 16 Cu 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: 0 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: -1429.33974887 Eh
Zero-point correction 0.329685 Eh
Thermal correction to Energy 0.353408 Eh
Thermal correction to Enthalpy 0.354352 Eh
Thermal correction to Gibbs Free Energy 0.273654 Eh
Sum of electronic and zero-point Energies -1429.010064 Eh
Sum of electronic and thermal Energies -1428.986341 Eh
Sum of electronic and thermal Enthalpies -1428.985397 Eh
Sum of electronic and thermal Free Energies -1429.066094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8026 4.1652 -2.4658 5.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5148 -141.0611 -162.9120 -8.6749 -18.3668 3.1888

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