GENERAL INFO

Title: Int7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319809
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C21H23NO4Pd
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1296.69763757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5935 2.8193 -1.3759 8.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6065 -171.2504 -164.2215 26.0660 4.4318 2.0783

JOB |

Energies

Energy Value Units
SCF Done: -1296.69763757 Eh
Zero-point correction 0.400205 Eh
Thermal correction to Energy 0.426571 Eh
Thermal correction to Enthalpy 0.427515 Eh
Thermal correction to Gibbs Free Energy 0.343413 Eh
Sum of electronic and zero-point Energies -1296.297433 Eh
Sum of electronic and thermal Energies -1296.271067 Eh
Sum of electronic and thermal Enthalpies -1296.270123 Eh
Sum of electronic and thermal Free Energies -1296.354225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5935 2.8193 -1.3758 8.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6065 -171.2504 -164.2215 26.0660 4.4318 2.0784

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