GENERAL INFO

Title: TS2_ts_PdClAllyl_sqpl_f_r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314040
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C37H37ClP2Pd
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
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: -2699.77312571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0749 6.6498 9.3789 11.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3554 -264.2953 -271.9377 -1.9076 -6.7230 -6.5013

JOB |

Energies

Energy Value Units
SCF Done: -2699.77312571 Eh
Zero-point correction 0.639782 Eh
Thermal correction to Energy 0.678431 Eh
Thermal correction to Enthalpy 0.679375 Eh
Thermal correction to Gibbs Free Energy 0.565458 Eh
Sum of electronic and zero-point Energies -2699.133344 Eh
Sum of electronic and thermal Energies -2699.094695 Eh
Sum of electronic and thermal Enthalpies -2699.093751 Eh
Sum of electronic and thermal Free Energies -2699.207668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0749 6.6498 9.3789 11.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3554 -264.2953 -271.9377 -1.9076 -6.7230 -6.5013

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