GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-78-t6ob/3x-tbubrettphos-78-t6ob-opt 3x-tbubrettphos-78-t6ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3423
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H54BO7PPd
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: -2231.07685960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7512 6.5486 0.3650 7.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9468 -259.0654 -281.6403 -6.8573 -6.1533 3.4423

JOB |

Energies

Energy Value Units
SCF Done: -2231.07685960 Eh
Zero-point correction 0.792619 Eh
Thermal correction to Energy 0.843521 Eh
Thermal correction to Enthalpy 0.844465 Eh
Thermal correction to Gibbs Free Energy 0.714402 Eh
Sum of electronic and zero-point Energies -2230.284241 Eh
Sum of electronic and thermal Energies -2230.233339 Eh
Sum of electronic and thermal Enthalpies -2230.232395 Eh
Sum of electronic and thermal Free Energies -2230.362457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7512 6.5486 0.3649 7.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.9467 -259.0653 -281.6403 -6.8574 -6.1533 3.4423

Report data Creative Commons License
This HTML file Creative Commons License