GENERAL INFO

Title: cunh33-H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H11CuN3
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -367.972159627 Eh
Zero-point correction 0.130108 Eh
Thermal correction to Energy 0.140774 Eh
Thermal correction to Enthalpy 0.141718 Eh
Thermal correction to Gibbs Free Energy 0.094503 Eh
Sum of electronic and zero-point Energies -367.842051 Eh
Sum of electronic and thermal Energies -367.831386 Eh
Sum of electronic and thermal Enthalpies -367.830441 Eh
Sum of electronic and thermal Free Energies -367.877657 Eh

Spin

S^2

S**2 before annihilation = 0.7531

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 1.1139 25.2168 25.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.8941 -24.2865 54.1181 -2.7816 -0.1939 -1.6682

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