GENERAL INFO

Title: Int3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319787
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H22N2O4Pd
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: -1198.54951289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7039 9.9421 -2.0265 10.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8542 -123.8532 -151.0513 15.8215 3.6097 19.9706

JOB |

Energies

Energy Value Units
SCF Done: -1198.54951289 Eh
Zero-point correction 0.367239 Eh
Thermal correction to Energy 0.393565 Eh
Thermal correction to Enthalpy 0.394510 Eh
Thermal correction to Gibbs Free Energy 0.308681 Eh
Sum of electronic and zero-point Energies -1198.182274 Eh
Sum of electronic and thermal Energies -1198.155947 Eh
Sum of electronic and thermal Enthalpies -1198.155003 Eh
Sum of electronic and thermal Free Energies -1198.240832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7039 9.9421 -2.0265 10.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8541 -123.8532 -151.0513 15.8215 3.6098 19.9706

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