GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-10-ts-c3-c4 9f-pcpr3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/400
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H25O2PPd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
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: -1356.75457027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0475 3.3222 0.4608 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0309 -161.3754 -149.2013 -2.3079 -0.4034 2.1890

JOB |

Energies

Energy Value Units
SCF Done: -1356.75457027 Eh
Zero-point correction 0.379468 Eh
Thermal correction to Energy 0.404414 Eh
Thermal correction to Enthalpy 0.405358 Eh
Thermal correction to Gibbs Free Energy 0.324790 Eh
Sum of electronic and zero-point Energies -1356.375102 Eh
Sum of electronic and thermal Energies -1356.350157 Eh
Sum of electronic and thermal Enthalpies -1356.349212 Eh
Sum of electronic and thermal Free Energies -1356.429780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0475 3.3222 0.4608 5.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0310 -161.3754 -149.2014 -2.3079 -0.4035 2.1890

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