GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319782
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H22N2O4Pd
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: -1198.52223612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7559 -1.8014 0.6544 9.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1148 -149.7820 -145.2327 29.3628 -4.7863 -2.0246

JOB |

Energies

Energy Value Units
SCF Done: -1198.52223612 Eh
Zero-point correction 0.361780 Eh
Thermal correction to Energy 0.387742 Eh
Thermal correction to Enthalpy 0.388687 Eh
Thermal correction to Gibbs Free Energy 0.303987 Eh
Sum of electronic and zero-point Energies -1198.160457 Eh
Sum of electronic and thermal Energies -1198.134494 Eh
Sum of electronic and thermal Enthalpies -1198.133550 Eh
Sum of electronic and thermal Free Energies -1198.218249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7559 -1.8014 0.6544 9.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1146 -149.7820 -145.2326 29.3628 -4.7863 -2.0247

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