GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-02-ts-rxt-c1/3t-tbujohnphos-02-ts-rxt-c1-opt 3t-tbujohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3857
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: -1958.14934845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9350 4.0322 -2.0335 5.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1627 -238.8277 -223.7433 2.3122 0.5721 4.8971

JOB |

Energies

Energy Value Units
SCF Done: -1958.14934845 Eh
Zero-point correction 0.602025 Eh
Thermal correction to Energy 0.641464 Eh
Thermal correction to Enthalpy 0.642409 Eh
Thermal correction to Gibbs Free Energy 0.533255 Eh
Sum of electronic and zero-point Energies -1957.547323 Eh
Sum of electronic and thermal Energies -1957.507884 Eh
Sum of electronic and thermal Enthalpies -1957.506940 Eh
Sum of electronic and thermal Free Energies -1957.616093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9349 4.0322 -2.0335 5.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.1627 -238.8278 -223.7434 2.3121 0.5722 4.8973

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