GENERAL INFO

Title: /9g-pet3/9g-pet3-16-t2-h2o 9g-pet3-16-t2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/329
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H28BO5PPd
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: -1494.81288968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5556 0.7483 1.7939 3.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6750 -158.2666 -166.6615 2.4299 -5.7607 -1.8145

JOB |

Energies

Energy Value Units
SCF Done: -1494.81288968 Eh
Zero-point correction 0.415122 Eh
Thermal correction to Energy 0.445926 Eh
Thermal correction to Enthalpy 0.446870 Eh
Thermal correction to Gibbs Free Energy 0.352233 Eh
Sum of electronic and zero-point Energies -1494.397768 Eh
Sum of electronic and thermal Energies -1494.366964 Eh
Sum of electronic and thermal Enthalpies -1494.366019 Eh
Sum of electronic and thermal Free Energies -1494.460656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5556 0.7483 1.7938 3.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6751 -158.2666 -166.6615 2.4299 -5.7607 -1.8145

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