GENERAL INFO

Title: ts-br-ch3-ptmincomplex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67099
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H21BrP2Pt
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: -1094.90611349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5206 -0.1747 5.1826 9.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4660 -84.0705 -120.6034 14.0495 -19.1606 6.3917

JOB |

Energies

Energy Value Units
SCF Done: -1094.90611349 Eh
Zero-point correction 0.266189 Eh
Thermal correction to Energy 0.286995 Eh
Thermal correction to Enthalpy 0.287939 Eh
Thermal correction to Gibbs Free Energy 0.213473 Eh
Sum of electronic and zero-point Energies -1094.639925 Eh
Sum of electronic and thermal Energies -1094.619119 Eh
Sum of electronic and thermal Enthalpies -1094.618175 Eh
Sum of electronic and thermal Free Energies -1094.692640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5206 -0.1747 5.1826 9.9745

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4660 -84.0705 -120.6034 14.0495 -19.1606 6.3917

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