GENERAL INFO

Title: TS_p_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319691
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: -1657.98453529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1660 4.9642 -1.2451 11.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6859 -176.3528 -156.5212 -4.7884 -14.1289 0.8163

JOB |

Energies

Energy Value Units
SCF Done: -1657.98453529 Eh
Zero-point correction 0.351614 Eh
Thermal correction to Energy 0.379153 Eh
Thermal correction to Enthalpy 0.380097 Eh
Thermal correction to Gibbs Free Energy 0.289739 Eh
Sum of electronic and zero-point Energies -1657.632922 Eh
Sum of electronic and thermal Energies -1657.605382 Eh
Sum of electronic and thermal Enthalpies -1657.604438 Eh
Sum of electronic and thermal Free Energies -1657.694796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1660 4.9641 -1.2451 11.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6860 -176.3528 -156.5212 -4.7884 -14.1289 0.8163

Report data Creative Commons License
This HTML file Creative Commons License