GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-37-yb 3n-tbuxphos-37-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2288
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: -2387.58537905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5468 -0.8206 -1.9492 5.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7171 -296.0046 -307.3908 8.0641 -1.4079 -0.5158

JOB |

Energies

Energy Value Units
SCF Done: -2387.58537905 Eh
Zero-point correction 0.874808 Eh
Thermal correction to Energy 0.928952 Eh
Thermal correction to Enthalpy 0.929896 Eh
Thermal correction to Gibbs Free Energy 0.789570 Eh
Sum of electronic and zero-point Energies -2386.710571 Eh
Sum of electronic and thermal Energies -2386.656427 Eh
Sum of electronic and thermal Enthalpies -2386.655483 Eh
Sum of electronic and thermal Free Energies -2386.795809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5468 -0.8206 -1.9491 5.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.7170 -296.0044 -307.3908 8.0641 -1.4079 -0.5158

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