GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-80-lpd0boh3 2j-ptbu3-80-lpd0boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1583
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C12H30BO3PPd
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: -1193.63710933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 0.8907 0.9073 2.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0198 -132.2182 -134.2996 3.8562 0.3459 1.0000

JOB |

Energies

Energy Value Units
SCF Done: -1193.63710933 Eh
Zero-point correction 0.406346 Eh
Thermal correction to Energy 0.432639 Eh
Thermal correction to Enthalpy 0.433583 Eh
Thermal correction to Gibbs Free Energy 0.353348 Eh
Sum of electronic and zero-point Energies -1193.230764 Eh
Sum of electronic and thermal Energies -1193.204471 Eh
Sum of electronic and thermal Enthalpies -1193.203526 Eh
Sum of electronic and thermal Free Energies -1193.283761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9473 0.8907 0.9073 2.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0199 -132.2182 -134.2996 3.8562 0.3459 1.0000

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