GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-22-c5 3n-tbuxphos-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2302
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: -2387.59452443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1758 -0.8290 -3.2032 4.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.2781 -294.5810 -306.2193 0.3510 8.0206 0.7759

JOB |

Energies

Energy Value Units
SCF Done: -2387.59711129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4038 1.2141 -2.6708 6.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9069 -296.5553 -308.1855 -11.3704 2.3056 2.2310

JOB |

Energies

Energy Value Units
SCF Done: -2387.59711129 Eh
Zero-point correction 0.874366 Eh
Thermal correction to Energy 0.930194 Eh
Thermal correction to Enthalpy 0.931138 Eh
Thermal correction to Gibbs Free Energy 0.786213 Eh
Sum of electronic and zero-point Energies -2386.722746 Eh
Sum of electronic and thermal Energies -2386.666918 Eh
Sum of electronic and thermal Enthalpies -2386.665973 Eh
Sum of electronic and thermal Free Energies -2386.810898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4038 1.2140 -2.6708 6.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.9069 -296.5552 -308.1856 -11.3702 2.3056 2.2311

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