GENERAL INFO

Title: Int9-RE_6-members
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319656
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H17N3O2Pd
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: -1137.96793684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0722 8.7304 9.6874 19.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4147 -124.2490 -145.9009 11.4218 -3.8733 -1.8520

JOB |

Energies

Energy Value Units
SCF Done: -1137.96793684 Eh
Zero-point correction 0.310534 Eh
Thermal correction to Energy 0.336005 Eh
Thermal correction to Enthalpy 0.336950 Eh
Thermal correction to Gibbs Free Energy 0.252135 Eh
Sum of electronic and zero-point Energies -1137.657402 Eh
Sum of electronic and thermal Energies -1137.631931 Eh
Sum of electronic and thermal Enthalpies -1137.630987 Eh
Sum of electronic and thermal Free Energies -1137.715802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0722 8.7304 9.6874 19.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4146 -124.2490 -145.9009 11.4217 -3.8732 -1.8520

Report data Creative Commons License
This HTML file Creative Commons License