GENERAL INFO

Title: MECP-osB_bis-3B_bis-singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29424
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 1

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: -1283.15455194 Eh
Zero-point correction 0.305397 Eh
Thermal correction to Energy 0.328675 Eh
Thermal correction to Enthalpy 0.329620 Eh
Thermal correction to Gibbs Free Energy 0.252217 Eh
Sum of electronic and zero-point Energies -1282.849155 Eh
Sum of electronic and thermal Energies -1282.825877 Eh
Sum of electronic and thermal Enthalpies -1282.824932 Eh
Sum of electronic and thermal Free Energies -1282.902335 Eh

Spin

S^2

S**2 before annihilation = 1.0520

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1518 -0.0283 -0.0478 2.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6132 -122.8667 -158.6363 -1.1192 6.1876 -1.8968

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