GENERAL INFO

Title: TS2_CC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319957
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H23NO6Pd
Calculation type: Geometry optimization TS
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: -1294.70790193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8829 2.0048 2.0721 7.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3274 -143.9255 -160.7146 12.2202 4.3548 2.3148

JOB |

Energies

Energy Value Units
SCF Done: -1294.70790193 Eh
Zero-point correction 0.377198 Eh
Thermal correction to Energy 0.404188 Eh
Thermal correction to Enthalpy 0.405132 Eh
Thermal correction to Gibbs Free Energy 0.318567 Eh
Sum of electronic and zero-point Energies -1294.330704 Eh
Sum of electronic and thermal Energies -1294.303714 Eh
Sum of electronic and thermal Enthalpies -1294.302770 Eh
Sum of electronic and thermal Free Energies -1294.389335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8829 2.0048 2.0721 7.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3274 -143.9255 -160.7146 12.2202 4.3548 2.3148

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