GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-14-ts-t1-t2/3d-pcpt3-14-ts-t1-t2-opt 3d-pcpt3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4937
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: -1767.98001976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5063 0.7351 1.3436 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0072 -215.7309 -211.1629 5.4997 1.0289 6.3814

JOB |

Energies

Energy Value Units
SCF Done: -1767.98001976 Eh
Zero-point correction 0.579290 Eh
Thermal correction to Energy 0.614007 Eh
Thermal correction to Enthalpy 0.614951 Eh
Thermal correction to Gibbs Free Energy 0.511591 Eh
Sum of electronic and zero-point Energies -1767.400729 Eh
Sum of electronic and thermal Energies -1767.366013 Eh
Sum of electronic and thermal Enthalpies -1767.365069 Eh
Sum of electronic and thermal Free Energies -1767.468428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5063 0.7351 1.3436 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0073 -215.7310 -211.1629 5.4996 1.0288 6.3814

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