GENERAL INFO

Title: /3p-sphos/3p-sphos-25-ts-t5-t6/3p-sphos-25-ts-t5-t6-opt 3p-sphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4051
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
Calculation type: Geometry optimization TS
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: -2417.67879411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2827 0.0410 -0.5566 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0605 -285.7612 -280.9984 6.0203 4.6327 -2.0313

JOB |

Energies

Energy Value Units
SCF Done: -2417.67879411 Eh
Zero-point correction 0.763150 Eh
Thermal correction to Energy 0.810140 Eh
Thermal correction to Enthalpy 0.811084 Eh
Thermal correction to Gibbs Free Energy 0.684355 Eh
Sum of electronic and zero-point Energies -2416.915644 Eh
Sum of electronic and thermal Energies -2416.868654 Eh
Sum of electronic and thermal Enthalpies -2416.867710 Eh
Sum of electronic and thermal Free Energies -2416.994439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2827 0.0410 -0.5566 3.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.0600 -285.7611 -280.9984 6.0204 4.6326 -2.0313

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