GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome18-t3-boh3/3h-ptbu3-6ome18-t3-boh3-opt 3h_ptbu3_6ome18_t3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5569
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H42BO6PPd
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: -1844.50311943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6535 5.3703 -0.0728 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2140 -226.2636 -215.0863 -7.0543 -10.7333 -2.7613

JOB |

Energies

Energy Value Units
SCF Done: -1844.50311943 Eh
Zero-point correction 0.612095 Eh
Thermal correction to Energy 0.652768 Eh
Thermal correction to Enthalpy 0.653712 Eh
Thermal correction to Gibbs Free Energy 0.541342 Eh
Sum of electronic and zero-point Energies -1843.891024 Eh
Sum of electronic and thermal Energies -1843.850352 Eh
Sum of electronic and thermal Enthalpies -1843.849408 Eh
Sum of electronic and thermal Free Energies -1843.961778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6535 5.3703 -0.0729 5.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2140 -226.2637 -215.0863 -7.0542 -10.7332 -2.7613

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