GENERAL INFO

Title: int1_A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319664
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: -1294.79953901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0468 1.5596 -1.6886 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4535 -160.8124 -152.2216 0.3431 -10.0616 -3.2516

JOB |

Energies

Energy Value Units
SCF Done: -1294.79953901 Eh
Zero-point correction 0.384282 Eh
Thermal correction to Energy 0.411105 Eh
Thermal correction to Enthalpy 0.412050 Eh
Thermal correction to Gibbs Free Energy 0.325640 Eh
Sum of electronic and zero-point Energies -1294.415257 Eh
Sum of electronic and thermal Energies -1294.388434 Eh
Sum of electronic and thermal Enthalpies -1294.387489 Eh
Sum of electronic and thermal Free Energies -1294.473899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0468 1.5596 -1.6886 2.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4535 -160.8124 -152.2216 0.3431 -10.0616 -3.2516

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