GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-74-t5ob-rh/3w-tbuxphos-74-t5ob-rh-opt 3w-tbuxphos-74-t5ob-rh-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3551
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.29897219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7666 1.2422 0.1674 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.8024 -289.4055 -303.6188 6.6580 5.1912 -7.1583

JOB |

Energies

Energy Value Units
SCF Done: -2311.29897219 Eh
Zero-point correction 0.850372 Eh
Thermal correction to Energy 0.903094 Eh
Thermal correction to Enthalpy 0.904038 Eh
Thermal correction to Gibbs Free Energy 0.765520 Eh
Sum of electronic and zero-point Energies -2310.448600 Eh
Sum of electronic and thermal Energies -2310.395878 Eh
Sum of electronic and thermal Enthalpies -2310.394934 Eh
Sum of electronic and thermal Free Energies -2310.533453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7666 1.2423 0.1674 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.8026 -289.4053 -303.6188 6.6579 5.1914 -7.1583

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