GENERAL INFO

Title: /2f-pcpt3/2f-pcpt3-12-ts-rxt-t1 2f-pcpt3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1900
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: -1767.98815161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6968 3.7920 -1.3685 5.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7135 -211.5195 -213.6559 8.9885 8.4922 -6.3748

JOB |

Energies

Energy Value Units
SCF Done: -1767.98815161 Eh
Zero-point correction 0.581212 Eh
Thermal correction to Energy 0.614726 Eh
Thermal correction to Enthalpy 0.615670 Eh
Thermal correction to Gibbs Free Energy 0.516694 Eh
Sum of electronic and zero-point Energies -1767.406939 Eh
Sum of electronic and thermal Energies -1767.373426 Eh
Sum of electronic and thermal Enthalpies -1767.372482 Eh
Sum of electronic and thermal Free Energies -1767.471458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6968 3.7920 -1.3685 5.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7135 -211.5195 -213.6559 8.9885 8.4922 -6.3748

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