GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-25-ts-t5-t6/3k-phjohnphos-25-ts-t5-t6-opt 3k-phjohnphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4375
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.83723845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3819 0.8395 -0.5401 3.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3453 -254.4702 -249.4182 -1.6000 5.4806 2.3828

JOB |

Energies

Energy Value Units
SCF Done: -2181.83723845 Eh
Zero-point correction 0.562730 Eh
Thermal correction to Energy 0.603084 Eh
Thermal correction to Enthalpy 0.604029 Eh
Thermal correction to Gibbs Free Energy 0.488087 Eh
Sum of electronic and zero-point Energies -2181.274508 Eh
Sum of electronic and thermal Energies -2181.234154 Eh
Sum of electronic and thermal Enthalpies -2181.233210 Eh
Sum of electronic and thermal Free Energies -2181.349151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3819 0.8396 -0.5401 3.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3455 -254.4702 -249.4181 -1.6000 5.4807 2.3828

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