GENERAL INFO

Title: osB_bis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fondevila, Adiran J. De Aguirre
Formula: C19H15N5O2Pd
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1283.15456674 Eh

Spin

S^2

S**2 before annihilation = 1.0502

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1622 -0.0279 -0.0609 2.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6063 -122.8579 -158.7411 -1.1054 6.0653 -1.9137

JOB |

Energies

Energy Value Units
SCF Done: -1283.15456674 Eh
Zero-point correction 0.308408 Eh
Thermal correction to Energy 0.332035 Eh
Thermal correction to Enthalpy 0.332980 Eh
Thermal correction to Gibbs Free Energy 0.254808 Eh
Sum of electronic and zero-point Energies -1282.846158 Eh
Sum of electronic and thermal Energies -1282.822531 Eh
Sum of electronic and thermal Enthalpies -1282.821587 Eh
Sum of electronic and thermal Free Energies -1282.899759 Eh

Spin

S^2

S**2 before annihilation = 1.0502

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1622 -0.0279 -0.0609 2.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6064 -122.8579 -158.7411 -1.1054 6.0653 -1.9137

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