GENERAL INFO

Title: Int6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319790
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C21H22N2O2Pd
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: -1200.40216494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8086 2.8623 3.0774 11.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6126 -135.4372 -162.8180 -33.3809 7.8001 3.1485

JOB |

Energies

Energy Value Units
SCF Done: -1200.40216494 Eh
Zero-point correction 0.381700 Eh
Thermal correction to Energy 0.407842 Eh
Thermal correction to Enthalpy 0.408786 Eh
Thermal correction to Gibbs Free Energy 0.323965 Eh
Sum of electronic and zero-point Energies -1200.020465 Eh
Sum of electronic and thermal Energies -1199.994323 Eh
Sum of electronic and thermal Enthalpies -1199.993379 Eh
Sum of electronic and thermal Free Energies -1200.078200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8086 2.8623 3.0774 11.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6126 -135.4373 -162.8180 -33.3809 7.8001 3.1485

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