GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-18-t3-boh3/3h-ptbu3-18-t3-boh3-opt 3h-ptbu3-18-t3-boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4631
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40BO5PPd
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: -1730.18662878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0706 4.6615 -0.9341 5.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2432 -214.1298 -203.5613 -1.5586 -2.5168 -3.2029

JOB |

Energies

Energy Value Units
SCF Done: -1730.18662878 Eh
Zero-point correction 0.580707 Eh
Thermal correction to Energy 0.618725 Eh
Thermal correction to Enthalpy 0.619669 Eh
Thermal correction to Gibbs Free Energy 0.513286 Eh
Sum of electronic and zero-point Energies -1729.605922 Eh
Sum of electronic and thermal Energies -1729.567904 Eh
Sum of electronic and thermal Enthalpies -1729.566960 Eh
Sum of electronic and thermal Free Energies -1729.673343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0706 4.6615 -0.9341 5.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2431 -214.1298 -203.5613 -1.5589 -2.5170 -3.2028

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