GENERAL INFO

Title: /9g-pet3/9g-pet3-06-c2-h2o/9g-pet3-06-c2-h2o-opt 9g-pet3-06-c2-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2861
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: -1494.84547804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0303 -5.1852 -0.9716 5.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7578 -161.3081 -165.8851 -5.2437 -0.9549 2.3153

JOB |

Energies

Energy Value Units
SCF Done: -1494.84547804 Eh
Zero-point correction 0.416324 Eh
Thermal correction to Energy 0.446808 Eh
Thermal correction to Enthalpy 0.447752 Eh
Thermal correction to Gibbs Free Energy 0.354559 Eh
Sum of electronic and zero-point Energies -1494.429154 Eh
Sum of electronic and thermal Energies -1494.398670 Eh
Sum of electronic and thermal Enthalpies -1494.397726 Eh
Sum of electronic and thermal Free Energies -1494.490919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0303 -5.1852 -0.9716 5.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7580 -161.3081 -165.8850 -5.2437 -0.9550 2.3154

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