GENERAL INFO

Title: /3d-cyjohnphos/3d-cyjohnphos-23-ts-c5-c6 3d-cyjohnphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1332
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: -2189.04514863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5929 6.4910 -2.6492 7.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3068 -286.1538 -265.1353 -1.6542 -1.8639 -3.3025

JOB |

Energies

Energy Value Units
SCF Done: -2189.04514863 Eh
Zero-point correction 0.698691 Eh
Thermal correction to Energy 0.740960 Eh
Thermal correction to Enthalpy 0.741904 Eh
Thermal correction to Gibbs Free Energy 0.624874 Eh
Sum of electronic and zero-point Energies -2188.346458 Eh
Sum of electronic and thermal Energies -2188.304189 Eh
Sum of electronic and thermal Enthalpies -2188.303245 Eh
Sum of electronic and thermal Free Energies -2188.420275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5930 6.4910 -2.6493 7.0359

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3063 -286.1539 -265.1351 -1.6541 -1.8640 -3.3026

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