GENERAL INFO

Title: int10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322320
Program: Gaussian 16 EM64L-G16RevC.01
Author: Oliveira, Daniel
Formula: C16H19NO6Pd
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: -1254.35099078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4523 1.4916 5.7109 8.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5103 -149.0840 -184.1063 29.1090 -10.5240 -20.4089

JOB |

Energies

Energy Value Units
SCF Done: -1254.35099078 Eh
Zero-point correction 0.332029 Eh
Thermal correction to Energy 0.357019 Eh
Thermal correction to Enthalpy 0.357963 Eh
Thermal correction to Gibbs Free Energy 0.275383 Eh
Sum of electronic and zero-point Energies -1254.018961 Eh
Sum of electronic and thermal Energies -1253.993972 Eh
Sum of electronic and thermal Enthalpies -1253.993028 Eh
Sum of electronic and thermal Free Energies -1254.075608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4523 1.4916 5.7108 8.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5103 -149.0840 -184.1063 29.1090 -10.5240 -20.4089

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