GENERAL INFO

Title: osC_
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29427
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: -1283.15630682 Eh

Spin

S^2

S**2 before annihilation = 1.0277

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 0.5685 -3.0637 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1178 -121.0259 -178.1320 -3.0214 27.1193 4.7461

JOB |

Energies

Energy Value Units
SCF Done: -1283.15630682 Eh
Zero-point correction 0.306999 Eh
Thermal correction to Energy 0.331118 Eh
Thermal correction to Enthalpy 0.332062 Eh
Thermal correction to Gibbs Free Energy 0.252506 Eh
Sum of electronic and zero-point Energies -1282.849308 Eh
Sum of electronic and thermal Energies -1282.825189 Eh
Sum of electronic and thermal Enthalpies -1282.824244 Eh
Sum of electronic and thermal Free Energies -1282.903800 Eh

Spin

S^2

S**2 before annihilation = 1.0277

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 0.5685 -3.0637 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1178 -121.0259 -178.1320 -3.0214 27.1193 4.7461

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