GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-62-t3ob-rh 3p-me4tbuxphos-62-t3ob-rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2199
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.20837234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9210 0.8312 -1.1683 3.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6106 -323.3789 -317.9460 7.0135 -0.7296 -8.7942

JOB |

Energies

Energy Value Units
SCF Done: -2468.20837234 Eh
Zero-point correction 0.957337 Eh
Thermal correction to Energy 1.016414 Eh
Thermal correction to Enthalpy 1.017358 Eh
Thermal correction to Gibbs Free Energy 0.866055 Eh
Sum of electronic and zero-point Energies -2467.251036 Eh
Sum of electronic and thermal Energies -2467.191959 Eh
Sum of electronic and thermal Enthalpies -2467.191014 Eh
Sum of electronic and thermal Free Energies -2467.342317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9209 0.8311 -1.1682 3.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6104 -323.3790 -317.9461 7.0136 -0.7296 -8.7943

Report data Creative Commons License
This HTML file Creative Commons License