GENERAL INFO

Title: MECP-3C_-osC_-singlet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29418
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: -1283.15637160 Eh
Zero-point correction 0.303424 Eh
Thermal correction to Energy 0.326421 Eh
Thermal correction to Enthalpy 0.327365 Eh
Thermal correction to Gibbs Free Energy 0.251546 Eh
Sum of electronic and zero-point Energies -1282.852948 Eh
Sum of electronic and thermal Energies -1282.829950 Eh
Sum of electronic and thermal Enthalpies -1282.829006 Eh
Sum of electronic and thermal Free Energies -1282.904826 Eh

Spin

S^2

S**2 before annihilation = 1.0276

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2789 0.4808 -3.0642 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7711 -120.6929 -178.2363 -1.7909 27.0559 3.9705

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