GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-07-ts-c2-c3/9e-pcbu3-07-ts-c2-c3-opt 9e-pcbu3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2979
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H34BO5PPd
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: -1726.55964652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 5.0578 -0.9758 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7321 -199.6847 -192.8765 4.0994 0.7919 2.4314

JOB |

Energies

Energy Value Units
SCF Done: -1726.55964652 Eh
Zero-point correction 0.519757 Eh
Thermal correction to Energy 0.552757 Eh
Thermal correction to Enthalpy 0.553701 Eh
Thermal correction to Gibbs Free Energy 0.456071 Eh
Sum of electronic and zero-point Energies -1726.039890 Eh
Sum of electronic and thermal Energies -1726.006889 Eh
Sum of electronic and thermal Enthalpies -1726.005945 Eh
Sum of electronic and thermal Free Energies -1726.103576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 5.0578 -0.9757 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7323 -199.6847 -192.8765 4.0993 0.7917 2.4314

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