GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-61-t3ob-2h2o/3w-tbuxphos-61-t3ob-2h2o-opt 3w-tbuxphos-61-t3ob-2h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3577
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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: -2463.90665694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9655 -2.1381 -1.2988 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6504 -321.8164 -301.8029 -3.8777 4.3650 -0.4522

JOB |

Energies

Energy Value Units
SCF Done: -2463.90665694 Eh
Zero-point correction 0.899639 Eh
Thermal correction to Energy 0.956974 Eh
Thermal correction to Enthalpy 0.957918 Eh
Thermal correction to Gibbs Free Energy 0.812207 Eh
Sum of electronic and zero-point Energies -2463.007017 Eh
Sum of electronic and thermal Energies -2462.949683 Eh
Sum of electronic and thermal Enthalpies -2462.948739 Eh
Sum of electronic and thermal Free Energies -2463.094450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9655 -2.1381 -1.2988 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.6507 -321.8165 -301.8029 -3.8777 4.3649 -0.4523

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