GENERAL INFO

Title: /2g-pcy3/2g-pcy3-07-ts-c2-c3 2g-pcy3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1851
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H46BO5PPd
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: -1962.06391639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4023 4.4845 1.2966 4.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6174 -228.0833 -238.9822 -0.2287 -2.8261 -3.3649

JOB |

Energies

Energy Value Units
SCF Done: -1962.06391639 Eh
Zero-point correction 0.692776 Eh
Thermal correction to Energy 0.731335 Eh
Thermal correction to Enthalpy 0.732279 Eh
Thermal correction to Gibbs Free Energy 0.623237 Eh
Sum of electronic and zero-point Energies -1961.371141 Eh
Sum of electronic and thermal Energies -1961.332581 Eh
Sum of electronic and thermal Enthalpies -1961.331637 Eh
Sum of electronic and thermal Free Energies -1961.440679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4024 4.4845 1.2966 4.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6172 -228.0833 -238.9822 -0.2287 -2.8262 -3.3649

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