GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-64-ts-t3ob-t4ob/3w-tbuxphos-64-ts-t3ob-t4ob-opt 3w-tbuxphos-64-ts-t3ob-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3571
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.26806035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9112 1.1189 -0.5976 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3648 -294.8211 -300.2438 -5.4727 0.0560 -6.8198

JOB |

Energies

Energy Value Units
SCF Done: -2311.26806035 Eh
Zero-point correction 0.844690 Eh
Thermal correction to Energy 0.897134 Eh
Thermal correction to Enthalpy 0.898078 Eh
Thermal correction to Gibbs Free Energy 0.761455 Eh
Sum of electronic and zero-point Energies -2310.423371 Eh
Sum of electronic and thermal Energies -2310.370926 Eh
Sum of electronic and thermal Enthalpies -2310.369982 Eh
Sum of electronic and thermal Free Energies -2310.506606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9112 1.1189 -0.5976 3.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.3645 -294.8210 -300.2437 -5.4727 0.0560 -6.8198

JOB |

Energies

Energy Value Units
SCF Done: -2311.26833523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9160 1.3470 -0.5147 3.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8102 -295.3695 -299.8906 -4.3946 1.1304 -6.5661

JOB |

Energies

Energy Value Units
SCF Done: -2311.26833523 Eh
Zero-point correction 0.844958 Eh
Thermal correction to Energy 0.897289 Eh
Thermal correction to Enthalpy 0.898233 Eh
Thermal correction to Gibbs Free Energy 0.762051 Eh
Sum of electronic and zero-point Energies -2310.423377 Eh
Sum of electronic and thermal Energies -2310.371047 Eh
Sum of electronic and thermal Enthalpies -2310.370102 Eh
Sum of electronic and thermal Free Energies -2310.506285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9159 1.3471 -0.5147 3.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8102 -295.3695 -299.8906 -4.3948 1.1306 -6.5661

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