GENERAL INFO

Title: /9g-pet3/9g-pet3-08-c3-boh3 9g-pet3-08-c3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/345
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: -1494.84784250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 3.4706 0.3470 3.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5448 -154.2253 -162.3132 -2.4515 -7.0674 3.1025

JOB |

Energies

Energy Value Units
SCF Done: -1494.84784250 Eh
Zero-point correction 0.416212 Eh
Thermal correction to Energy 0.446172 Eh
Thermal correction to Enthalpy 0.447116 Eh
Thermal correction to Gibbs Free Energy 0.355218 Eh
Sum of electronic and zero-point Energies -1494.431630 Eh
Sum of electronic and thermal Energies -1494.401671 Eh
Sum of electronic and thermal Enthalpies -1494.400727 Eh
Sum of electronic and thermal Free Energies -1494.492625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 3.4706 0.3470 3.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5452 -154.2253 -162.3132 -2.4515 -7.0675 3.1025

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