GENERAL INFO

Title: ts-ph2-ch3-pdmincomplex_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66948
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H23P3Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1432.77575635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0587 -3.5208 7.7745 13.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3993 -98.7210 -112.8421 35.2952 -16.6567 16.1970

JOB |

Energies

Energy Value Units
SCF Done: -1432.77575635 Eh
Zero-point correction 0.279579 Eh
Thermal correction to Energy 0.302057 Eh
Thermal correction to Enthalpy 0.303001 Eh
Thermal correction to Gibbs Free Energy 0.225880 Eh
Sum of electronic and zero-point Energies -1432.496177 Eh
Sum of electronic and thermal Energies -1432.473699 Eh
Sum of electronic and thermal Enthalpies -1432.472755 Eh
Sum of electronic and thermal Free Energies -1432.549876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0587 -3.5208 7.7745 13.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3993 -98.7211 -112.8421 35.2952 -16.6567 16.1970

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