GENERAL INFO

Title: Int2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319786
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: -1294.80148043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1515 -4.9529 -2.2385 6.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2619 -154.5184 -159.9547 7.7004 -8.3380 -13.8602

JOB |

Energies

Energy Value Units
SCF Done: -1294.80148043 Eh
Zero-point correction 0.383757 Eh
Thermal correction to Energy 0.410637 Eh
Thermal correction to Enthalpy 0.411581 Eh
Thermal correction to Gibbs Free Energy 0.324432 Eh
Sum of electronic and zero-point Energies -1294.417723 Eh
Sum of electronic and thermal Energies -1294.390843 Eh
Sum of electronic and thermal Enthalpies -1294.389899 Eh
Sum of electronic and thermal Free Energies -1294.477048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1515 -4.9529 -2.2385 6.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2619 -154.5183 -159.9547 7.7004 -8.3380 -13.8602

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