GENERAL INFO

Title: int4a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322313
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: -1137.73651954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9953 -5.7606 5.5021 9.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8344 -120.2141 -131.2493 -36.0407 -10.6051 -2.5192

JOB |

Energies

Energy Value Units
SCF Done: -1137.73651954 Eh
Zero-point correction 0.269988 Eh
Thermal correction to Energy 0.292547 Eh
Thermal correction to Enthalpy 0.293491 Eh
Thermal correction to Gibbs Free Energy 0.216259 Eh
Sum of electronic and zero-point Energies -1137.466532 Eh
Sum of electronic and thermal Energies -1137.443972 Eh
Sum of electronic and thermal Enthalpies -1137.443028 Eh
Sum of electronic and thermal Free Energies -1137.520261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9953 -5.7606 5.5021 9.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8344 -120.2141 -131.2494 -36.0407 -10.6051 -2.5192

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