GENERAL INFO

Title: ts-br-ch3-pdmincomplex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67109
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H21BrP2Pd
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: -1103.42264749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5639 -0.2611 5.4508 10.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8375 -85.4265 -117.7053 14.2531 -19.3804 7.0932

JOB |

Energies

Energy Value Units
SCF Done: -1103.42264749 Eh
Zero-point correction 0.265440 Eh
Thermal correction to Energy 0.286427 Eh
Thermal correction to Enthalpy 0.287371 Eh
Thermal correction to Gibbs Free Energy 0.212701 Eh
Sum of electronic and zero-point Energies -1103.157207 Eh
Sum of electronic and thermal Energies -1103.136221 Eh
Sum of electronic and thermal Enthalpies -1103.135277 Eh
Sum of electronic and thermal Free Energies -1103.209947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5639 -0.2611 5.4508 10.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8375 -85.4265 -117.7053 14.2531 -19.3804 7.0932

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