GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-52-cs-ref/3h-ptbu3-52-cs-ref-opt 3h-ptbu3-52-cs-ref-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4603
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H37O4PPd
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: -1400.05604952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1608 -0.8494 1.2627 5.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0521 -154.2736 -161.6041 -1.8364 -3.4956 1.9128

JOB |

Energies

Energy Value Units
SCF Done: -1400.05604952 Eh
Zero-point correction 0.506823 Eh
Thermal correction to Energy 0.537165 Eh
Thermal correction to Enthalpy 0.538109 Eh
Thermal correction to Gibbs Free Energy 0.450167 Eh
Sum of electronic and zero-point Energies -1399.549227 Eh
Sum of electronic and thermal Energies -1399.518885 Eh
Sum of electronic and thermal Enthalpies -1399.517941 Eh
Sum of electronic and thermal Free Energies -1399.605882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1608 -0.8494 1.2627 5.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0523 -154.2736 -161.6041 -1.8364 -3.4957 1.9129

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