GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-09-c3/3h-ptbu3-09-c3-opt 3h-ptbu3-09-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4649
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: -1478.14716899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6711 -3.4932 -0.2251 5.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2294 -190.0582 -176.5739 0.8340 -3.9333 -0.5827

JOB |

Energies

Energy Value Units
SCF Done: -1478.14716899 Eh
Zero-point correction 0.530238 Eh
Thermal correction to Energy 0.562481 Eh
Thermal correction to Enthalpy 0.563425 Eh
Thermal correction to Gibbs Free Energy 0.471015 Eh
Sum of electronic and zero-point Energies -1477.616931 Eh
Sum of electronic and thermal Energies -1477.584688 Eh
Sum of electronic and thermal Enthalpies -1477.583744 Eh
Sum of electronic and thermal Free Energies -1477.676154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6711 -3.4932 -0.2251 5.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2298 -190.0582 -176.5740 0.8339 -3.9333 -0.5827

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