GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-05-c2 3p-me4tbuxphos-05-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2231
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: -2468.22277743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8005 5.0096 -0.8125 5.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.7342 -318.0580 -317.4626 8.3697 -4.6139 2.0299

JOB |

Energies

Energy Value Units
SCF Done: -2468.22277743 Eh
Zero-point correction 0.958603 Eh
Thermal correction to Energy 1.016848 Eh
Thermal correction to Enthalpy 1.017792 Eh
Thermal correction to Gibbs Free Energy 0.871219 Eh
Sum of electronic and zero-point Energies -2467.264174 Eh
Sum of electronic and thermal Energies -2467.205929 Eh
Sum of electronic and thermal Enthalpies -2467.204985 Eh
Sum of electronic and thermal Free Energies -2467.351558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8006 5.0097 -0.8125 5.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.7338 -318.0577 -317.4625 8.3698 -4.6140 2.0298

Report data Creative Commons License
This HTML file Creative Commons License