GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-06-c2-h2o 3n-tbuxphos-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2318
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.61116597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6307 0.2206 3.4172 4.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2024 -305.4264 -307.3427 -8.5366 0.5440 -6.8797

JOB |

Energies

Energy Value Units
SCF Done: -2387.61116597 Eh
Zero-point correction 0.875081 Eh
Thermal correction to Energy 0.930059 Eh
Thermal correction to Enthalpy 0.931003 Eh
Thermal correction to Gibbs Free Energy 0.790564 Eh
Sum of electronic and zero-point Energies -2386.736085 Eh
Sum of electronic and thermal Energies -2386.681107 Eh
Sum of electronic and thermal Enthalpies -2386.680163 Eh
Sum of electronic and thermal Free Energies -2386.820602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6307 0.2206 3.4172 4.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.2024 -305.4264 -307.3427 -8.5366 0.5440 -6.8796

Report data Creative Commons License
This HTML file Creative Commons License