GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-opt 3h_ptbu3_6ome01_rxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5603
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H40BO5PPd
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: -1768.18258371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5033 -2.9249 2.9020 4.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3074 -205.1325 -206.6835 3.0864 -6.4273 -4.7667

JOB |

Energies

Energy Value Units
SCF Done: -1768.18258371 Eh
Zero-point correction 0.587793 Eh
Thermal correction to Energy 0.625425 Eh
Thermal correction to Enthalpy 0.626369 Eh
Thermal correction to Gibbs Free Energy 0.521768 Eh
Sum of electronic and zero-point Energies -1767.594791 Eh
Sum of electronic and thermal Energies -1767.557159 Eh
Sum of electronic and thermal Enthalpies -1767.556214 Eh
Sum of electronic and thermal Free Energies -1767.660816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5033 -2.9249 2.9020 4.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3074 -205.1325 -206.6835 3.0863 -6.4273 -4.7667

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