GENERAL INFO

Title: /3a-pph3/3a-pph3-22-c5/3a-pph3-22-c5-opt 3a-pph3-22-c5-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5175
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H28BO5PPd
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: -1951.26492918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7827 4.2009 0.7938 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6196 -223.1979 -216.7597 2.6616 -2.4585 -2.0552

JOB |

Energies

Energy Value Units
SCF Done: -1951.26611205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4530 4.1087 0.5662 4.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3727 -222.3544 -217.6854 1.6061 -3.7820 -1.3943

JOB |

Energies

Energy Value Units
SCF Done: -1951.26611205 Eh
Zero-point correction 0.489661 Eh
Thermal correction to Energy 0.526358 Eh
Thermal correction to Enthalpy 0.527303 Eh
Thermal correction to Gibbs Free Energy 0.417675 Eh
Sum of electronic and zero-point Energies -1950.776451 Eh
Sum of electronic and thermal Energies -1950.739754 Eh
Sum of electronic and thermal Enthalpies -1950.738809 Eh
Sum of electronic and thermal Free Energies -1950.848437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4530 4.1087 0.5662 4.3947

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3726 -222.3543 -217.6852 1.6061 -3.7821 -1.3942

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