GENERAL INFO

Title: /3g-sphos/3g-sphos-15-t2 3g-sphos-15-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2455
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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: -2341.39518343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8303 3.9501 0.8687 4.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2924 -272.6554 -279.4289 10.5327 -1.4013 3.0475

JOB |

Energies

Energy Value Units
SCF Done: -2341.39518343 Eh
Zero-point correction 0.742139 Eh
Thermal correction to Energy 0.788276 Eh
Thermal correction to Enthalpy 0.789220 Eh
Thermal correction to Gibbs Free Energy 0.661543 Eh
Sum of electronic and zero-point Energies -2340.653045 Eh
Sum of electronic and thermal Energies -2340.606908 Eh
Sum of electronic and thermal Enthalpies -2340.605963 Eh
Sum of electronic and thermal Free Energies -2340.733640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8303 3.9501 0.8687 4.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2923 -272.6554 -279.4289 10.5328 -1.4013 3.0474

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