GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-36-ts-rxt-yb/3w-tbuxphos-36-ts-rxt-yb-opt 3w-tbuxphos-36-ts-rxt-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3587
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2387.56275783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2098 1.4405 -2.6196 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4441 -308.8038 -301.5146 -1.4626 -8.2634 -0.3701

JOB |

Energies

Energy Value Units
SCF Done: -2387.56275783 Eh
Zero-point correction 0.874237 Eh
Thermal correction to Energy 0.928256 Eh
Thermal correction to Enthalpy 0.929201 Eh
Thermal correction to Gibbs Free Energy 0.791409 Eh
Sum of electronic and zero-point Energies -2386.688521 Eh
Sum of electronic and thermal Energies -2386.634502 Eh
Sum of electronic and thermal Enthalpies -2386.633557 Eh
Sum of electronic and thermal Free Energies -2386.771349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2098 1.4404 -2.6197 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4447 -308.8037 -301.5146 -1.4625 -8.2634 -0.3702

JOB |

Energies

Energy Value Units
SCF Done: -2387.56445696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1028 0.9806 -2.7982 5.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2198 -309.1923 -300.5547 -3.0269 -9.0532 0.7852

JOB |

Energies

Energy Value Units
SCF Done: -2387.56445697 Eh
Zero-point correction 0.874545 Eh
Thermal correction to Energy 0.928545 Eh
Thermal correction to Enthalpy 0.929489 Eh
Thermal correction to Gibbs Free Energy 0.791711 Eh
Sum of electronic and zero-point Energies -2386.689912 Eh
Sum of electronic and thermal Energies -2386.635912 Eh
Sum of electronic and thermal Enthalpies -2386.634968 Eh
Sum of electronic and thermal Free Energies -2386.772746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1028 0.9807 -2.7982 5.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2201 -309.1923 -300.5547 -3.0268 -9.0531 0.7852

Report data Creative Commons License
This HTML file Creative Commons License