GENERAL INFO

Title: Int11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319795
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C21H23NO4Pd
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: -1296.72490166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 -0.7795 4.4380 4.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3482 -154.5780 -166.7968 -0.2076 5.3433 -0.8304

JOB |

Energies

Energy Value Units
SCF Done: -1296.72490166 Eh
Zero-point correction 0.403642 Eh
Thermal correction to Energy 0.428564 Eh
Thermal correction to Enthalpy 0.429508 Eh
Thermal correction to Gibbs Free Energy 0.348601 Eh
Sum of electronic and zero-point Energies -1296.321259 Eh
Sum of electronic and thermal Energies -1296.296338 Eh
Sum of electronic and thermal Enthalpies -1296.295394 Eh
Sum of electronic and thermal Free Energies -1296.376301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 -0.7795 4.4380 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3482 -154.5779 -166.7968 -0.2077 5.3433 -0.8304

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