GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-65-t4ob/3y-me4tbuxphos-65-t4ob-opt 3y-me4tbuxphos-65-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3329
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: -2468.20718986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6197 -0.0635 1.0729 5.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.2332 -312.7789 -329.8907 -11.5755 -8.1256 -12.0633

JOB |

Energies

Energy Value Units
SCF Done: -2468.20718986 Eh
Zero-point correction 0.958164 Eh
Thermal correction to Energy 1.017079 Eh
Thermal correction to Enthalpy 1.018023 Eh
Thermal correction to Gibbs Free Energy 0.868763 Eh
Sum of electronic and zero-point Energies -2467.249026 Eh
Sum of electronic and thermal Energies -2467.190111 Eh
Sum of electronic and thermal Enthalpies -2467.189166 Eh
Sum of electronic and thermal Free Energies -2467.338427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6197 -0.0635 1.0729 5.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.2333 -312.7791 -329.8908 -11.5753 -8.1257 -12.0633

Report data Creative Commons License
This HTML file Creative Commons License