GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-03-c1 9f-pcpr3-03-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/414
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H26BO4PPd
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: -1532.50694303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1599 4.7635 -0.0687 5.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5996 -177.2121 -165.9354 0.3273 -0.6099 -4.0623

JOB |

Energies

Energy Value Units
SCF Done: -1532.50694303 Eh
Zero-point correction 0.408379 Eh
Thermal correction to Energy 0.436895 Eh
Thermal correction to Enthalpy 0.437839 Eh
Thermal correction to Gibbs Free Energy 0.350858 Eh
Sum of electronic and zero-point Energies -1532.098564 Eh
Sum of electronic and thermal Energies -1532.070048 Eh
Sum of electronic and thermal Enthalpies -1532.069104 Eh
Sum of electronic and thermal Free Energies -1532.156085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1599 4.7635 -0.0687 5.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5995 -177.2121 -165.9354 0.3273 -0.6099 -4.0623

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