GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-38-ts-yb-c1 3n-tbuxphos-38-ts-yb-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2287
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.55438440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9368 6.3092 0.1293 6.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3618 -293.1829 -310.7401 -8.8558 -0.8777 -2.6154

JOB |

Energies

Energy Value Units
SCF Done: -2387.55438440 Eh
Zero-point correction 0.873999 Eh
Thermal correction to Energy 0.928217 Eh
Thermal correction to Enthalpy 0.929161 Eh
Thermal correction to Gibbs Free Energy 0.790886 Eh
Sum of electronic and zero-point Energies -2386.680385 Eh
Sum of electronic and thermal Energies -2386.626167 Eh
Sum of electronic and thermal Enthalpies -2386.625223 Eh
Sum of electronic and thermal Free Energies -2386.763498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9368 6.3092 0.1293 6.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3620 -293.1831 -310.7402 -8.8557 -0.8778 -2.6153

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