GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-08-c3-boh3 3p-me4tbuxphos-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2228
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.52937152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5682 6.0062 1.0344 7.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6969 -326.4439 -324.1372 -4.8077 -10.3742 -7.6364

JOB |

Energies

Energy Value Units
SCF Done: -2544.52937152 Eh
Zero-point correction 0.983952 Eh
Thermal correction to Energy 1.044056 Eh
Thermal correction to Enthalpy 1.045000 Eh
Thermal correction to Gibbs Free Energy 0.895177 Eh
Sum of electronic and zero-point Energies -2543.545419 Eh
Sum of electronic and thermal Energies -2543.485316 Eh
Sum of electronic and thermal Enthalpies -2543.484372 Eh
Sum of electronic and thermal Free Energies -2543.634195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5682 6.0062 1.0345 7.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6963 -326.4437 -324.1368 -4.8076 -10.3742 -7.6363

Report data Creative Commons License
This HTML file Creative Commons License