GENERAL INFO

Title: Int10(1-C)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319794
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: -1296.73697247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1148 -3.8940 -0.6467 9.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4018 -147.5976 -170.8060 7.2600 5.5834 7.6889

JOB |

Energies

Energy Value Units
SCF Done: -1296.73697248 Eh
Zero-point correction 0.402289 Eh
Thermal correction to Energy 0.428147 Eh
Thermal correction to Enthalpy 0.429091 Eh
Thermal correction to Gibbs Free Energy 0.344071 Eh
Sum of electronic and zero-point Energies -1296.334684 Eh
Sum of electronic and thermal Energies -1296.308826 Eh
Sum of electronic and thermal Enthalpies -1296.307882 Eh
Sum of electronic and thermal Free Energies -1296.392901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1148 -3.8940 -0.6467 9.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4019 -147.5978 -170.8061 7.2600 5.5835 7.6890

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