GENERAL INFO

Title: Int8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319810
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C23H27NO6Pd
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: -1525.65778886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6850 0.2923 3.7946 9.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2381 -172.9016 -191.2304 -1.6711 -8.0815 5.8679

JOB |

Energies

Energy Value Units
SCF Done: -1525.65778886 Eh
Zero-point correction 0.464809 Eh
Thermal correction to Energy 0.496310 Eh
Thermal correction to Enthalpy 0.497254 Eh
Thermal correction to Gibbs Free Energy 0.401317 Eh
Sum of electronic and zero-point Energies -1525.192980 Eh
Sum of electronic and thermal Energies -1525.161479 Eh
Sum of electronic and thermal Enthalpies -1525.160535 Eh
Sum of electronic and thermal Free Energies -1525.256472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6850 0.2923 3.7946 9.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2382 -172.9017 -191.2305 -1.6711 -8.0815 5.8679

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