GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-60-t3ob 3n-tbuxphos-60-t3ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/858
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H48BO4PPd
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: -1926.13606699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7928 2.5837 0.7785 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6772 -241.5429 -246.5485 -0.4587 0.8751 3.0124

JOB |

Energies

Energy Value Units
SCF Done: -1926.13606699 Eh
Zero-point correction 0.704541 Eh
Thermal correction to Energy 0.748413 Eh
Thermal correction to Enthalpy 0.749357 Eh
Thermal correction to Gibbs Free Energy 0.632855 Eh
Sum of electronic and zero-point Energies -1925.431526 Eh
Sum of electronic and thermal Energies -1925.387654 Eh
Sum of electronic and thermal Enthalpies -1925.386710 Eh
Sum of electronic and thermal Free Energies -1925.503212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7928 2.5837 0.7785 3.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.6774 -241.5430 -246.5486 -0.4587 0.8751 3.0124

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