GENERAL INFO

Title: TS5d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248806
Program: Gaussian 16 ES64L-G16RevA.03
Author: Liu, Lin
Formula: C33H31ClP2Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2546.08573691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 3.8595 -4.4576 5.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4859 -239.6277 -249.7714 3.8288 0.6612 12.0301

JOB |

Energies

Energy Value Units
SCF Done: -2546.08573691 Eh
Zero-point correction 0.545139 Eh
Thermal correction to Energy 0.579940 Eh
Thermal correction to Enthalpy 0.580884 Eh
Thermal correction to Gibbs Free Energy 0.474645 Eh
Sum of electronic and zero-point Energies -2545.540598 Eh
Sum of electronic and thermal Energies -2545.505797 Eh
Sum of electronic and thermal Enthalpies -2545.504853 Eh
Sum of electronic and thermal Free Energies -2545.611092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 3.8595 -4.4576 5.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4856 -239.6277 -249.7713 3.8288 0.6613 12.0301

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