GENERAL INFO

Title: int3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322315
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C13H15NO6Pd
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 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -1137.73216585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3936 2.6454 5.7050 13.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9710 -160.9098 -135.7525 -18.6101 5.9664 8.2268

JOB |

Energies

Energy Value Units
SCF Done: -1137.73216585 Eh
Zero-point correction 0.268658 Eh
Thermal correction to Energy 0.291459 Eh
Thermal correction to Enthalpy 0.292403 Eh
Thermal correction to Gibbs Free Energy 0.214014 Eh
Sum of electronic and zero-point Energies -1137.463508 Eh
Sum of electronic and thermal Energies -1137.440707 Eh
Sum of electronic and thermal Enthalpies -1137.439763 Eh
Sum of electronic and thermal Free Energies -1137.518152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3936 2.6454 5.7050 13.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9711 -160.9098 -135.7526 -18.6101 5.9664 8.2268

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