GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-38-ts-yb-c1 3d-cyjohnphos-38-ts-yb-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1317
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: -2189.03262488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9486 1.9949 -0.9320 5.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8368 -270.6701 -254.1969 -0.3925 5.8311 -0.3613

JOB |

Energies

Energy Value Units
SCF Done: -2189.03262488 Eh
Zero-point correction 0.702700 Eh
Thermal correction to Energy 0.745144 Eh
Thermal correction to Enthalpy 0.746088 Eh
Thermal correction to Gibbs Free Energy 0.629278 Eh
Sum of electronic and zero-point Energies -2188.329925 Eh
Sum of electronic and thermal Energies -2188.287481 Eh
Sum of electronic and thermal Enthalpies -2188.286537 Eh
Sum of electronic and thermal Free Energies -2188.403347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9486 1.9949 -0.9320 5.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8367 -270.6701 -254.1969 -0.3925 5.8311 -0.3613

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