GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-49-t-ref/3h-ptbu3-49-t-ref-opt 3h-ptbu3-49-t-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4609
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: -1092.96575944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4854 0.6485 1.4213 5.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5698 -128.6080 -120.3095 1.0587 3.8056 6.3228

JOB |

Energies

Energy Value Units
SCF Done: -1092.96575944 Eh
Zero-point correction 0.385939 Eh
Thermal correction to Energy 0.409449 Eh
Thermal correction to Enthalpy 0.410393 Eh
Thermal correction to Gibbs Free Energy 0.338042 Eh
Sum of electronic and zero-point Energies -1092.579820 Eh
Sum of electronic and thermal Energies -1092.556311 Eh
Sum of electronic and thermal Enthalpies -1092.555366 Eh
Sum of electronic and thermal Free Energies -1092.627717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4854 0.6485 1.4213 5.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5698 -128.6081 -120.3095 1.0587 3.8056 6.3228

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