GENERAL INFO

Title: ts-pdmincomplex-c6h5_water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67048
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C13H26P2Pd
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1321.85075950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7892 0.9726 -12.1219 13.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7507 -100.3245 -223.3200 2.8765 -43.7914 -17.6114

JOB |

Energies

Energy Value Units
SCF Done: -1321.85075950 Eh
Zero-point correction 0.351987 Eh
Thermal correction to Energy 0.376768 Eh
Thermal correction to Enthalpy 0.377712 Eh
Thermal correction to Gibbs Free Energy 0.294091 Eh
Sum of electronic and zero-point Energies -1321.498772 Eh
Sum of electronic and thermal Energies -1321.473992 Eh
Sum of electronic and thermal Enthalpies -1321.473048 Eh
Sum of electronic and thermal Free Energies -1321.556669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7892 0.9726 -12.1219 13.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7507 -100.3245 -223.3200 2.8765 -43.7914 -17.6114

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