GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-02-ts-rxt-c1 3o-tbubrettphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2277
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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: -2539.85849850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5288 0.4284 -2.3481 6.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.4261 -301.7000 -313.6348 -10.3250 -1.0489 -7.2350

JOB |

Energies

Energy Value Units
SCF Done: -2539.85849850 Eh
Zero-point correction 0.910541 Eh
Thermal correction to Energy 0.968531 Eh
Thermal correction to Enthalpy 0.969475 Eh
Thermal correction to Gibbs Free Energy 0.821418 Eh
Sum of electronic and zero-point Energies -2538.947957 Eh
Sum of electronic and thermal Energies -2538.889968 Eh
Sum of electronic and thermal Enthalpies -2538.889024 Eh
Sum of electronic and thermal Free Energies -2539.037080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5288 0.4284 -2.3479 6.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.4265 -301.7001 -313.6348 -10.3252 -1.0488 -7.2351

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