GENERAL INFO

Title: SP_MECP_VIII_singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C23H30CuN4O
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: -1386.11442410 Eh
Zero-point correction 0.477947 Eh
Thermal correction to Energy 0.508512 Eh
Thermal correction to Enthalpy 0.509456 Eh
Thermal correction to Gibbs Free Energy 0.415723 Eh
Sum of electronic and zero-point Energies -1385.636477 Eh
Sum of electronic and thermal Energies -1385.605912 Eh
Sum of electronic and thermal Enthalpies -1385.604968 Eh
Sum of electronic and thermal Free Energies -1385.698701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9959 2.5323 3.1495 5.6832

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0177 -155.2122 -148.5026 -7.4798 -8.5877 8.0179

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