GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-12-ts-rxt-t1 3q-adjohnphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2181
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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: -2421.83321258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9518 3.2755 -0.7326 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.5135 -308.6088 -306.7558 11.5803 2.4837 0.1111

JOB |

Energies

Energy Value Units
SCF Done: -2421.83321258 Eh
Zero-point correction 0.820783 Eh
Thermal correction to Energy 0.863899 Eh
Thermal correction to Enthalpy 0.864843 Eh
Thermal correction to Gibbs Free Energy 0.748216 Eh
Sum of electronic and zero-point Energies -2421.012430 Eh
Sum of electronic and thermal Energies -2420.969313 Eh
Sum of electronic and thermal Enthalpies -2420.968369 Eh
Sum of electronic and thermal Free Energies -2421.084997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9518 3.2756 -0.7325 6.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.5134 -308.6090 -306.7560 11.5804 2.4840 0.1112

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