GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-59-ts-t2-t3rh 3p-me4tbuxphos-59-ts-t2-t3rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2203
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.16989289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0361 0.0566 0.9196 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.0126 -321.2868 -322.1542 -6.0007 0.8777 6.6270

JOB |

Energies

Energy Value Units
SCF Done: -2468.16989289 Eh
Zero-point correction 0.951625 Eh
Thermal correction to Energy 1.010774 Eh
Thermal correction to Enthalpy 1.011718 Eh
Thermal correction to Gibbs Free Energy 0.861240 Eh
Sum of electronic and zero-point Energies -2467.218268 Eh
Sum of electronic and thermal Energies -2467.159119 Eh
Sum of electronic and thermal Enthalpies -2467.158175 Eh
Sum of electronic and thermal Free Energies -2467.308652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0361 0.0566 0.9196 4.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.0126 -321.2867 -322.1542 -6.0006 0.8777 6.6271

JOB |

Energies

Energy Value Units
SCF Done: -2468.17062391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1331 0.0347 1.2995 4.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6211 -321.1350 -321.6705 -5.9077 1.4302 5.3449

JOB |

Energies

Energy Value Units
SCF Done: -2468.17062391 Eh
Zero-point correction 0.952036 Eh
Thermal correction to Energy 1.010995 Eh
Thermal correction to Enthalpy 1.011939 Eh
Thermal correction to Gibbs Free Energy 0.862590 Eh
Sum of electronic and zero-point Energies -2467.218588 Eh
Sum of electronic and thermal Energies -2467.159629 Eh
Sum of electronic and thermal Enthalpies -2467.158685 Eh
Sum of electronic and thermal Free Energies -2467.308034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1332 0.0347 1.2994 4.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.6212 -321.1348 -321.6705 -5.9076 1.4303 5.3449

Report data Creative Commons License
This HTML file Creative Commons License