GENERAL INFO

Title: MECP-B_-A_-singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29422
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: -1283.15051634 Eh
Zero-point correction 0.308076 Eh
Thermal correction to Energy 0.329903 Eh
Thermal correction to Enthalpy 0.330847 Eh
Thermal correction to Gibbs Free Energy 0.257128 Eh
Sum of electronic and zero-point Energies -1282.842441 Eh
Sum of electronic and thermal Energies -1282.820614 Eh
Sum of electronic and thermal Enthalpies -1282.819670 Eh
Sum of electronic and thermal Free Energies -1282.893389 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2121 -0.0588 0.8671 5.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8093 -119.2591 -146.4759 -0.9480 0.4368 -1.4249

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