GENERAL INFO

Title: /3a-pph3/3a-pph3-13-t1/3a-pph3-13-t1-opt 3a-pph3-13-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5193
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H26BO4PPd
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: -1874.92309730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4694 0.8366 -1.4350 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1566 -205.2580 -218.9165 1.6653 10.9418 2.0864

JOB |

Energies

Energy Value Units
SCF Done: -1874.92309730 Eh
Zero-point correction 0.463729 Eh
Thermal correction to Energy 0.497686 Eh
Thermal correction to Enthalpy 0.498631 Eh
Thermal correction to Gibbs Free Energy 0.396085 Eh
Sum of electronic and zero-point Energies -1874.459368 Eh
Sum of electronic and thermal Energies -1874.425411 Eh
Sum of electronic and thermal Enthalpies -1874.424467 Eh
Sum of electronic and thermal Free Energies -1874.527012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4694 0.8366 -1.4350 3.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1564 -205.2579 -218.9163 1.6652 10.9418 2.0864

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