GENERAL INFO

Title: MECP-3C_-osC_-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pd
Calculation type: Single point Structure
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1283.15632723 Eh
Zero-point correction 0.303425 Eh
Thermal correction to Energy 0.326390 Eh
Thermal correction to Enthalpy 0.327335 Eh
Thermal correction to Gibbs Free Energy 0.250555 Eh
Sum of electronic and zero-point Energies -1282.852902 Eh
Sum of electronic and thermal Energies -1282.829937 Eh
Sum of electronic and thermal Enthalpies -1282.828993 Eh
Sum of electronic and thermal Free Energies -1282.905772 Eh

Spin

S^2

S**2 before annihilation = 2.0244

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2765 0.4830 -3.0797 3.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7556 -120.6444 -178.3022 -1.7958 27.1275 3.9821

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