GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-04-ts-c1-c2/3t-tbujohnphos-04-ts-c1-c2-opt 3t-tbujohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3853
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.15117352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1959 3.2587 -3.9764 5.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5565 -233.6675 -237.6074 5.5141 3.8809 4.8046

JOB |

Energies

Energy Value Units
SCF Done: -1958.15117352 Eh
Zero-point correction 0.601636 Eh
Thermal correction to Energy 0.641219 Eh
Thermal correction to Enthalpy 0.642163 Eh
Thermal correction to Gibbs Free Energy 0.533757 Eh
Sum of electronic and zero-point Energies -1957.549538 Eh
Sum of electronic and thermal Energies -1957.509955 Eh
Sum of electronic and thermal Enthalpies -1957.509011 Eh
Sum of electronic and thermal Free Energies -1957.617416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1959 3.2587 -3.9764 5.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5565 -233.6675 -237.6075 5.5140 3.8810 4.8046

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