GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-05-c2 3n-tbuxphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2319
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.30964886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 4.5992 -0.9663 4.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.4722 -288.3516 -293.4295 3.8007 -2.7123 1.4136

JOB |

Energies

Energy Value Units
SCF Done: -2311.30964886 Eh
Zero-point correction 0.850725 Eh
Thermal correction to Energy 0.902889 Eh
Thermal correction to Enthalpy 0.903833 Eh
Thermal correction to Gibbs Free Energy 0.767723 Eh
Sum of electronic and zero-point Energies -2310.458924 Eh
Sum of electronic and thermal Energies -2310.406760 Eh
Sum of electronic and thermal Enthalpies -2310.405816 Eh
Sum of electronic and thermal Free Energies -2310.541926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 4.5991 -0.9663 4.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.4733 -288.3521 -293.4296 3.8004 -2.7124 1.4137

Report data Creative Commons License
This HTML file Creative Commons License