GENERAL INFO

Title: int2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322316
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C8H13NO7Pd
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: -1021.36327891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2668 5.9427 -2.8356 6.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7856 -115.7695 -113.2283 -14.5327 -9.3438 -8.3547

JOB |

Energies

Energy Value Units
SCF Done: -1021.36327891 Eh
Zero-point correction 0.222077 Eh
Thermal correction to Energy 0.242145 Eh
Thermal correction to Enthalpy 0.243089 Eh
Thermal correction to Gibbs Free Energy 0.171070 Eh
Sum of electronic and zero-point Energies -1021.141202 Eh
Sum of electronic and thermal Energies -1021.121134 Eh
Sum of electronic and thermal Enthalpies -1021.120190 Eh
Sum of electronic and thermal Free Energies -1021.192209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2668 5.9427 -2.8356 6.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7855 -115.7695 -113.2283 -14.5327 -9.3438 -8.3548

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