GENERAL INFO

Title: Int4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319788
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: -1198.54861297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6709 -1.1045 -2.7486 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6660 -129.1052 -149.1426 -35.0189 -1.7923 -5.0894

JOB |

Energies

Energy Value Units
SCF Done: -1198.54861297 Eh
Zero-point correction 0.366316 Eh
Thermal correction to Energy 0.393123 Eh
Thermal correction to Enthalpy 0.394067 Eh
Thermal correction to Gibbs Free Energy 0.306298 Eh
Sum of electronic and zero-point Energies -1198.182297 Eh
Sum of electronic and thermal Energies -1198.155490 Eh
Sum of electronic and thermal Enthalpies -1198.154546 Eh
Sum of electronic and thermal Free Energies -1198.242315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6710 -1.1045 -2.7486 7.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6660 -129.1052 -149.1426 -35.0190 -1.7923 -5.0894

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