GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-19-t3/3h-ptbu3-19-t3-opt 3h-ptbu3-19-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4629
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H37O2PPd
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: -1478.12227594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2016 -0.5102 3.8411 4.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5750 -180.6394 -183.0616 0.5453 1.1110 0.0344

JOB |

Energies

Energy Value Units
SCF Done: -1478.12227594 Eh
Zero-point correction 0.530590 Eh
Thermal correction to Energy 0.563269 Eh
Thermal correction to Enthalpy 0.564213 Eh
Thermal correction to Gibbs Free Energy 0.470274 Eh
Sum of electronic and zero-point Energies -1477.591686 Eh
Sum of electronic and thermal Energies -1477.559007 Eh
Sum of electronic and thermal Enthalpies -1477.558063 Eh
Sum of electronic and thermal Free Energies -1477.652002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2016 -0.5102 3.8411 4.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5749 -180.6394 -183.0617 0.5453 1.1110 0.0345

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