GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-19-t3 3o-tbubrettphos-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2260
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H59O4PPd
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: -2364.17010554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2715 3.8182 2.3292 6.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.7911 -304.6970 -307.4675 -1.1439 -4.4754 -8.5052

JOB |

Energies

Energy Value Units
SCF Done: -2364.17010554 Eh
Zero-point correction 0.888490 Eh
Thermal correction to Energy 0.942808 Eh
Thermal correction to Enthalpy 0.943752 Eh
Thermal correction to Gibbs Free Energy 0.806311 Eh
Sum of electronic and zero-point Energies -2363.281616 Eh
Sum of electronic and thermal Energies -2363.227298 Eh
Sum of electronic and thermal Enthalpies -2363.226354 Eh
Sum of electronic and thermal Free Energies -2363.363794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2715 3.8183 2.3291 6.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.7904 -304.6972 -307.4675 -1.1439 -4.4753 -8.5053

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