GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-09-c3 3n-tbuxphos-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2315
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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: -2135.55243369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9850 1.3484 -1.8484 4.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9432 -274.4481 -282.5242 2.0017 -2.0122 1.7054

JOB |

Energies

Energy Value Units
SCF Done: -2135.55243369 Eh
Zero-point correction 0.825319 Eh
Thermal correction to Energy 0.874629 Eh
Thermal correction to Enthalpy 0.875573 Eh
Thermal correction to Gibbs Free Energy 0.746228 Eh
Sum of electronic and zero-point Energies -2134.727114 Eh
Sum of electronic and thermal Energies -2134.677805 Eh
Sum of electronic and thermal Enthalpies -2134.676861 Eh
Sum of electronic and thermal Free Energies -2134.806206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9850 1.3484 -1.8484 4.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.9432 -274.4481 -282.5241 2.0018 -2.0122 1.7054

Report data Creative Commons License
This HTML file Creative Commons License