GENERAL INFO

Title: /3g-sphos/3g-sphos-17-ts-t2-t3 3g-sphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2453
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: -2417.68220140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5877 -1.2282 -1.2160 1.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8709 -278.1059 -295.2785 3.9184 0.9635 4.6022

JOB |

Energies

Energy Value Units
SCF Done: -2417.68220140 Eh
Zero-point correction 0.765629 Eh
Thermal correction to Energy 0.814050 Eh
Thermal correction to Enthalpy 0.814994 Eh
Thermal correction to Gibbs Free Energy 0.683644 Eh
Sum of electronic and zero-point Energies -2416.916572 Eh
Sum of electronic and thermal Energies -2416.868151 Eh
Sum of electronic and thermal Enthalpies -2416.867207 Eh
Sum of electronic and thermal Free Energies -2416.998558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5877 -1.2282 -1.2160 1.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8711 -278.1059 -295.2785 3.9184 0.9634 4.6022

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