GENERAL INFO

Title: ts-ptmincomplex-c6h5_water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67052
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C13H26P2Pt
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: -1313.33579279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1122 0.8005 -11.5418 13.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2727 -100.9762 -223.3793 4.4769 -40.2243 -18.6720

JOB |

Energies

Energy Value Units
SCF Done: -1313.33579279 Eh
Zero-point correction 0.352615 Eh
Thermal correction to Energy 0.377316 Eh
Thermal correction to Enthalpy 0.378261 Eh
Thermal correction to Gibbs Free Energy 0.293699 Eh
Sum of electronic and zero-point Energies -1312.983178 Eh
Sum of electronic and thermal Energies -1312.958476 Eh
Sum of electronic and thermal Enthalpies -1312.957532 Eh
Sum of electronic and thermal Free Energies -1313.042094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1122 0.8005 -11.5418 13.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2727 -100.9762 -223.3793 4.4769 -40.2243 -18.6720

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