GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-17-ts-t2-t3 3d-cyjohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1343
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H44BO5PPd
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: -2189.04311392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2730 0.3095 1.2133 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1008 -263.0905 -278.1698 -1.9236 -0.9449 11.5005

JOB |

Energies

Energy Value Units
SCF Done: -2189.04311392 Eh
Zero-point correction 0.701536 Eh
Thermal correction to Energy 0.745296 Eh
Thermal correction to Enthalpy 0.746240 Eh
Thermal correction to Gibbs Free Energy 0.623714 Eh
Sum of electronic and zero-point Energies -2188.341578 Eh
Sum of electronic and thermal Energies -2188.297818 Eh
Sum of electronic and thermal Enthalpies -2188.296874 Eh
Sum of electronic and thermal Free Energies -2188.419400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2730 0.3096 1.2133 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1004 -263.0906 -278.1697 -1.9237 -0.9449 11.5006

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