GENERAL INFO

Title: Int8_6-members
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319955
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H18N2O4Pd
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: -1234.22739127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1087 10.7484 7.3175 13.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1421 -126.8735 -147.1893 -0.5196 -2.7134 -0.1148

JOB |

Energies

Energy Value Units
SCF Done: -1234.22739127 Eh
Zero-point correction 0.327087 Eh
Thermal correction to Energy 0.353222 Eh
Thermal correction to Enthalpy 0.354166 Eh
Thermal correction to Gibbs Free Energy 0.267899 Eh
Sum of electronic and zero-point Energies -1233.900304 Eh
Sum of electronic and thermal Energies -1233.874170 Eh
Sum of electronic and thermal Enthalpies -1233.873226 Eh
Sum of electronic and thermal Free Energies -1233.959493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1087 10.7484 7.3175 13.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1421 -126.8734 -147.1893 -0.5196 -2.7134 -0.1149

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