GENERAL INFO

Title: /2f-pcpt3/2f-pcpt3-02-ts-rxt-c1 2f-pcpt3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1920
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C25H38BO4PPd
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: -1767.98227547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6889 -4.2537 -0.6763 4.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5194 -211.4964 -204.9144 5.2586 2.5240 -3.7069

JOB |

Energies

Energy Value Units
SCF Done: -1767.98227547 Eh
Zero-point correction 0.580837 Eh
Thermal correction to Energy 0.614654 Eh
Thermal correction to Enthalpy 0.615599 Eh
Thermal correction to Gibbs Free Energy 0.515619 Eh
Sum of electronic and zero-point Energies -1767.401439 Eh
Sum of electronic and thermal Energies -1767.367621 Eh
Sum of electronic and thermal Enthalpies -1767.366677 Eh
Sum of electronic and thermal Free Energies -1767.466656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6889 -4.2538 -0.6763 4.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5192 -211.4964 -204.9142 5.2587 2.5242 -3.7068

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