GENERAL INFO

Title: TS_m_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319700
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H21ClN2O4Pd
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: -1657.98320789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1233 -6.4523 0.3544 9.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6785 -176.7961 -158.8286 27.1745 8.2485 3.1617

JOB |

Energies

Energy Value Units
SCF Done: -1657.98320789 Eh
Zero-point correction 0.352188 Eh
Thermal correction to Energy 0.379454 Eh
Thermal correction to Enthalpy 0.380398 Eh
Thermal correction to Gibbs Free Energy 0.292334 Eh
Sum of electronic and zero-point Energies -1657.631020 Eh
Sum of electronic and thermal Energies -1657.603754 Eh
Sum of electronic and thermal Enthalpies -1657.602810 Eh
Sum of electronic and thermal Free Energies -1657.690874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1233 -6.4523 0.3544 9.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6786 -176.7961 -158.8286 27.1745 8.2485 3.1617

Report data Creative Commons License
This HTML file Creative Commons License