GENERAL INFO

Title: SP_MECP_III_singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C16H20CuN4
Calculation type: Single point Structure
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 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: -1038.07588574 Eh
Zero-point correction 0.324329 Eh
Thermal correction to Energy 0.345076 Eh
Thermal correction to Enthalpy 0.346021 Eh
Thermal correction to Gibbs Free Energy 0.274640 Eh
Sum of electronic and zero-point Energies -1037.751556 Eh
Sum of electronic and thermal Energies -1037.730809 Eh
Sum of electronic and thermal Enthalpies -1037.729865 Eh
Sum of electronic and thermal Free Energies -1037.801245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3874 -6.5498 1.3924 6.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8711 -75.6314 -99.1672 -4.2531 7.8801 -20.5501

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