GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-62-t3ob-h2o/3w-tbuxphos-62-t3ob-h2o-opt 3w-tbuxphos-62-t3ob-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3575
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.60020117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1215 4.2227 -1.7423 6.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.2516 -308.6081 -301.4752 -14.4767 3.9321 4.1705

JOB |

Energies

Energy Value Units
SCF Done: -2387.60020117 Eh
Zero-point correction 0.874848 Eh
Thermal correction to Energy 0.930130 Eh
Thermal correction to Enthalpy 0.931075 Eh
Thermal correction to Gibbs Free Energy 0.788510 Eh
Sum of electronic and zero-point Energies -2386.725353 Eh
Sum of electronic and thermal Energies -2386.670071 Eh
Sum of electronic and thermal Enthalpies -2386.669126 Eh
Sum of electronic and thermal Free Energies -2386.811691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1215 4.2227 -1.7423 6.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.2513 -308.6078 -301.4751 -14.4768 3.9322 4.1704

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