GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome03-c1/3h-ptbu3-6ome03-c1-opt 3h_ptbu3_6ome03_c1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5599
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: -1768.16026264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2730 6.7722 0.3523 6.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3461 -208.7615 -203.3630 -12.4216 -11.1011 2.7811

JOB |

Energies

Energy Value Units
SCF Done: -1768.16026264 Eh
Zero-point correction 0.585825 Eh
Thermal correction to Energy 0.624379 Eh
Thermal correction to Enthalpy 0.625323 Eh
Thermal correction to Gibbs Free Energy 0.518997 Eh
Sum of electronic and zero-point Energies -1767.574437 Eh
Sum of electronic and thermal Energies -1767.535884 Eh
Sum of electronic and thermal Enthalpies -1767.534940 Eh
Sum of electronic and thermal Free Energies -1767.641265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2730 6.7722 0.3523 6.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3461 -208.7615 -203.3629 -12.4216 -11.1010 2.7811

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