GENERAL INFO

Title: /Pd/BS1/NHC A0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69043
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C10H16N4Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -737.661968631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0028 -0.0004 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5766 -96.5280 -96.5767 0.0104 0.0219 -3.3994

JOB |

Energies

Energy Value Units
SCF Done: -737.661968631 Eh
Zero-point correction 0.257920 Eh
Thermal correction to Energy 0.275297 Eh
Thermal correction to Enthalpy 0.276242 Eh
Thermal correction to Gibbs Free Energy 0.209640 Eh
Sum of electronic and zero-point Energies -737.404049 Eh
Sum of electronic and thermal Energies -737.386671 Eh
Sum of electronic and thermal Enthalpies -737.385727 Eh
Sum of electronic and thermal Free Energies -737.452329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0028 -0.0004 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5767 -96.5280 -96.5767 0.0104 0.0219 -3.3994

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