GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome09-c3/3h-ptbu3-6ome09-c3-opt 3h_ptbu3_6ome09_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5587
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: -1592.46080737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6332 -3.9129 1.0000 4.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5414 -200.8773 -186.5389 4.7797 -14.5121 -2.8385

JOB |

Energies

Energy Value Units
SCF Done: -1592.46080737 Eh
Zero-point correction 0.561489 Eh
Thermal correction to Energy 0.596450 Eh
Thermal correction to Enthalpy 0.597394 Eh
Thermal correction to Gibbs Free Energy 0.498828 Eh
Sum of electronic and zero-point Energies -1591.899318 Eh
Sum of electronic and thermal Energies -1591.864357 Eh
Sum of electronic and thermal Enthalpies -1591.863413 Eh
Sum of electronic and thermal Free Energies -1591.961980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6332 -3.9129 1.0000 4.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5414 -200.8773 -186.5389 4.7798 -14.5121 -2.8385

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