GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-07-ts-c2-c3 3k-tbujohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1054
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H40BO5PPd
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: -2034.50991173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2072 4.0500 2.1668 5.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1077 -239.6150 -243.4615 -3.0567 1.5822 -11.5579

JOB |

Energies

Energy Value Units
SCF Done: -2034.50991173 Eh
Zero-point correction 0.629719 Eh
Thermal correction to Energy 0.670348 Eh
Thermal correction to Enthalpy 0.671292 Eh
Thermal correction to Gibbs Free Energy 0.560467 Eh
Sum of electronic and zero-point Energies -2033.880193 Eh
Sum of electronic and thermal Energies -2033.839564 Eh
Sum of electronic and thermal Enthalpies -2033.838619 Eh
Sum of electronic and thermal Free Energies -2033.949445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2071 4.0500 2.1667 5.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1077 -239.6150 -243.4616 -3.0567 1.5822 -11.5579

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