GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-11-c4/3h-ptbu3-11-c4-opt 3h-ptbu3-11-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4645
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: -1478.11193349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7213 -3.9763 3.5746 5.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0463 -188.3870 -179.4124 3.2447 2.6255 6.0055

JOB |

Energies

Energy Value Units
SCF Done: -1478.11193349 Eh
Zero-point correction 0.530829 Eh
Thermal correction to Energy 0.563307 Eh
Thermal correction to Enthalpy 0.564251 Eh
Thermal correction to Gibbs Free Energy 0.468642 Eh
Sum of electronic and zero-point Energies -1477.581104 Eh
Sum of electronic and thermal Energies -1477.548627 Eh
Sum of electronic and thermal Enthalpies -1477.547682 Eh
Sum of electronic and thermal Free Energies -1477.643292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7213 -3.9763 3.5746 5.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0464 -188.3870 -179.4125 3.2447 2.6255 6.0056

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