GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-18-t3-boh3/9e-pcbu3-18-t3-boh3-opt 9e-pcbu3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H34BO5PPd
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: -1726.53708747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 -2.4150 0.0290 2.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0360 -198.8883 -197.5752 0.6107 -0.0137 6.4099

JOB |

Energies

Energy Value Units
SCF Done: -1726.53708747 Eh
Zero-point correction 0.519324 Eh
Thermal correction to Energy 0.553449 Eh
Thermal correction to Enthalpy 0.554393 Eh
Thermal correction to Gibbs Free Energy 0.451423 Eh
Sum of electronic and zero-point Energies -1726.017764 Eh
Sum of electronic and thermal Energies -1725.983639 Eh
Sum of electronic and thermal Enthalpies -1725.982695 Eh
Sum of electronic and thermal Free Energies -1726.085664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6629 -2.4150 0.0290 2.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0360 -198.8883 -197.5752 0.6107 -0.0137 6.4099

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