GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-17-ts-t2-t3 9d-mejohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/497
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H28BO5PPd
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: -1799.08933887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5504 -1.8813 1.7032 2.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2517 -204.5840 -200.4904 -10.4036 3.9316 11.5174

JOB |

Energies

Energy Value Units
SCF Done: -1799.08933887 Eh
Zero-point correction 0.461974 Eh
Thermal correction to Energy 0.496542 Eh
Thermal correction to Enthalpy 0.497486 Eh
Thermal correction to Gibbs Free Energy 0.394212 Eh
Sum of electronic and zero-point Energies -1798.627365 Eh
Sum of electronic and thermal Energies -1798.592797 Eh
Sum of electronic and thermal Enthalpies -1798.591853 Eh
Sum of electronic and thermal Free Energies -1798.695127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5504 -1.8813 1.7031 2.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2515 -204.5839 -200.4903 -10.4038 3.9316 11.5173

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