GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-02-ts-rxt-c1 3p-me4tbuxphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2234
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.15188219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9312 -1.5908 -2.4496 5.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.3417 -311.1295 -314.2297 -8.3066 -2.2361 -5.4993

JOB |

Energies

Energy Value Units
SCF Done: -2468.15188219 Eh
Zero-point correction 0.955811 Eh
Thermal correction to Energy 1.014376 Eh
Thermal correction to Enthalpy 1.015320 Eh
Thermal correction to Gibbs Free Energy 0.867601 Eh
Sum of electronic and zero-point Energies -2467.196071 Eh
Sum of electronic and thermal Energies -2467.137507 Eh
Sum of electronic and thermal Enthalpies -2467.136562 Eh
Sum of electronic and thermal Free Energies -2467.284281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9313 -1.5908 -2.4495 5.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.3422 -311.1295 -314.2296 -8.3069 -2.2357 -5.4994

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