GENERAL INFO

Title: int1_C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319663
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H23NO6Pd
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: -1294.78643906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8813 2.1704 -1.6765 2.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3932 -144.8170 -168.5738 12.1916 5.0285 -1.2207

JOB |

Energies

Energy Value Units
SCF Done: -1294.78643906 Eh
Zero-point correction 0.384601 Eh
Thermal correction to Energy 0.411852 Eh
Thermal correction to Enthalpy 0.412797 Eh
Thermal correction to Gibbs Free Energy 0.323906 Eh
Sum of electronic and zero-point Energies -1294.401838 Eh
Sum of electronic and thermal Energies -1294.374587 Eh
Sum of electronic and thermal Enthalpies -1294.373642 Eh
Sum of electronic and thermal Free Energies -1294.462533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8814 2.1703 -1.6765 2.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3932 -144.8171 -168.5738 12.1916 5.0285 -1.2207

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