GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-89-hc1/3h-ptbu3-89-hc1-opt 3h-ptbu3-89-hc1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4581
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H44BO3PPd
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: -1962.73502500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9152 -5.2160 -0.1660 5.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8581 -264.4331 -241.6261 -2.1043 -0.0695 3.3831

JOB |

Energies

Energy Value Units
SCF Done: -1962.73502500 Eh
Zero-point correction 0.676641 Eh
Thermal correction to Energy 0.718128 Eh
Thermal correction to Enthalpy 0.719073 Eh
Thermal correction to Gibbs Free Energy 0.606345 Eh
Sum of electronic and zero-point Energies -1962.058384 Eh
Sum of electronic and thermal Energies -1962.016897 Eh
Sum of electronic and thermal Enthalpies -1962.015952 Eh
Sum of electronic and thermal Free Energies -1962.128680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9152 -5.2160 -0.1660 5.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8578 -264.4330 -241.6261 -2.1041 -0.0694 3.3832

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