GENERAL INFO

Title: ts-ph2-ch3-ptmincomplex_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66947
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H23P3Pt
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: -1424.25958951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0935 -3.1742 6.8282 11.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3869 -98.3254 -116.4573 34.1624 -15.6434 14.6519

JOB |

Energies

Energy Value Units
SCF Done: -1424.25958951 Eh
Zero-point correction 0.280550 Eh
Thermal correction to Energy 0.302799 Eh
Thermal correction to Enthalpy 0.303743 Eh
Thermal correction to Gibbs Free Energy 0.225655 Eh
Sum of electronic and zero-point Energies -1423.979039 Eh
Sum of electronic and thermal Energies -1423.956791 Eh
Sum of electronic and thermal Enthalpies -1423.955846 Eh
Sum of electronic and thermal Free Energies -1424.033934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0935 -3.1742 6.8282 11.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3869 -98.3254 -116.4573 34.1624 -15.6434 14.6519

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