GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-09-c3/3x-tbubrettphos-09-c3-opt 3x-tbubrettphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3509
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: -2364.17499819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6644 1.6266 -2.9689 7.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.2686 -294.6688 -304.3837 3.1674 -10.5906 4.8810

JOB |

Energies

Energy Value Units
SCF Done: -2364.17499819 Eh
Zero-point correction 0.887681 Eh
Thermal correction to Energy 0.942351 Eh
Thermal correction to Enthalpy 0.943295 Eh
Thermal correction to Gibbs Free Energy 0.803188 Eh
Sum of electronic and zero-point Energies -2363.287317 Eh
Sum of electronic and thermal Energies -2363.232648 Eh
Sum of electronic and thermal Enthalpies -2363.231703 Eh
Sum of electronic and thermal Free Energies -2363.371810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6644 1.6266 -2.9689 7.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.2684 -294.6686 -304.3836 3.1675 -10.5906 4.8810

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