GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-01-rxt 3o-tbubrettphos-01-rxt-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2278
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
Calculation type: Geometry optimization Minimum
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: -2539.90596022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0650 -1.9920 4.3771 8.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3103 -309.3121 -317.6204 -2.8157 12.6799 -10.9272

JOB |

Energies

Energy Value Units
SCF Done: -2539.90596022 Eh
Zero-point correction 0.912957 Eh
Thermal correction to Energy 0.970274 Eh
Thermal correction to Enthalpy 0.971218 Eh
Thermal correction to Gibbs Free Energy 0.824719 Eh
Sum of electronic and zero-point Energies -2538.993003 Eh
Sum of electronic and thermal Energies -2538.935686 Eh
Sum of electronic and thermal Enthalpies -2538.934742 Eh
Sum of electronic and thermal Free Energies -2539.081241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0650 -1.9919 4.3771 8.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3103 -309.3118 -317.6205 -2.8159 12.6801 -10.9272

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