GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome11-c4/3h-ptbu3-6ome11-c4-opt 3h_ptbu3_6ome11_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5583
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H39O3PPd
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: -1592.42924675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5961 -4.2988 4.9845 6.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8849 -201.2867 -182.5814 3.7120 -6.1701 2.7037

JOB |

Energies

Energy Value Units
SCF Done: -1592.42924675 Eh
Zero-point correction 0.562465 Eh
Thermal correction to Energy 0.597496 Eh
Thermal correction to Enthalpy 0.598440 Eh
Thermal correction to Gibbs Free Energy 0.498425 Eh
Sum of electronic and zero-point Energies -1591.866781 Eh
Sum of electronic and thermal Energies -1591.831751 Eh
Sum of electronic and thermal Enthalpies -1591.830807 Eh
Sum of electronic and thermal Free Energies -1591.930822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5961 -4.2988 4.9845 6.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8848 -201.2867 -182.5816 3.7120 -6.1700 2.7037

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