GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-13-t1/3y-me4tbuxphos-13-t1-opt 3y-me4tbuxphos-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3381
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: -2468.19061804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5722 0.4591 -0.8738 4.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9707 -319.0906 -326.4264 -3.5417 5.5220 -3.7687

JOB |

Energies

Energy Value Units
SCF Done: -2468.19061804 Eh
Zero-point correction 0.957686 Eh
Thermal correction to Energy 1.016069 Eh
Thermal correction to Enthalpy 1.017013 Eh
Thermal correction to Gibbs Free Energy 0.871508 Eh
Sum of electronic and zero-point Energies -2467.232932 Eh
Sum of electronic and thermal Energies -2467.174549 Eh
Sum of electronic and thermal Enthalpies -2467.173605 Eh
Sum of electronic and thermal Free Energies -2467.319110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5722 0.4591 -0.8738 4.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.9707 -319.0906 -326.4264 -3.5417 5.5220 -3.7687

Report data Creative Commons License
This HTML file Creative Commons License