GENERAL INFO

Title: MECP-osB_bis-3B_bis-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29425
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: -1283.15453257 Eh
Zero-point correction 0.307145 Eh
Thermal correction to Energy 0.330415 Eh
Thermal correction to Enthalpy 0.331359 Eh
Thermal correction to Gibbs Free Energy 0.252761 Eh
Sum of electronic and zero-point Energies -1282.847388 Eh
Sum of electronic and thermal Energies -1282.824118 Eh
Sum of electronic and thermal Enthalpies -1282.823173 Eh
Sum of electronic and thermal Free Energies -1282.901771 Eh

Spin

S^2

S**2 before annihilation = 2.0155

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4397 -0.0236 -0.0027 2.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6739 -123.2362 -158.4598 -1.2060 4.7531 -1.8843

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