GENERAL INFO

Title: TS_p_CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319690
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H21N3O4Pd
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: -1290.69143179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3476 3.7515 0.3408 14.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5699 -173.6642 -159.8339 1.2124 -27.0634 4.7253

JOB |

Energies

Energy Value Units
SCF Done: -1290.69143179 Eh
Zero-point correction 0.360555 Eh
Thermal correction to Energy 0.388330 Eh
Thermal correction to Enthalpy 0.389274 Eh
Thermal correction to Gibbs Free Energy 0.300364 Eh
Sum of electronic and zero-point Energies -1290.330876 Eh
Sum of electronic and thermal Energies -1290.303102 Eh
Sum of electronic and thermal Enthalpies -1290.302158 Eh
Sum of electronic and thermal Free Energies -1290.391068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3476 3.7515 0.3408 14.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5700 -173.6644 -159.8340 1.2124 -27.0634 4.7253

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