GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-48-c-ref/3h-ptbu3-48-c-ref-opt 3h-ptbu3-48-c-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4611
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H29O2PPd
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: -1092.95272977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9882 0.0752 1.6015 6.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0639 -121.8878 -122.4449 3.5768 -0.6126 1.6421

JOB |

Energies

Energy Value Units
SCF Done: -1092.95272977 Eh
Zero-point correction 0.384134 Eh
Thermal correction to Energy 0.408357 Eh
Thermal correction to Enthalpy 0.409301 Eh
Thermal correction to Gibbs Free Energy 0.334023 Eh
Sum of electronic and zero-point Energies -1092.568595 Eh
Sum of electronic and thermal Energies -1092.544373 Eh
Sum of electronic and thermal Enthalpies -1092.543429 Eh
Sum of electronic and thermal Free Energies -1092.618707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9882 0.0752 1.6015 6.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0639 -121.8878 -122.4449 3.5768 -0.6126 1.6421

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