GENERAL INFO

Title: /3b-phjohnphos/3b-phjohnphos-20-ts-t3-t4 3b-phjohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1435
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H29O2PPd
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: -1929.78288652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0357 -1.1649 0.2554 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4686 -217.1971 -232.6123 -2.8624 6.2949 -5.6197

JOB |

Energies

Energy Value Units
SCF Done: -1929.78288652 Eh
Zero-point correction 0.513680 Eh
Thermal correction to Energy 0.548680 Eh
Thermal correction to Enthalpy 0.549624 Eh
Thermal correction to Gibbs Free Energy 0.444109 Eh
Sum of electronic and zero-point Energies -1929.269207 Eh
Sum of electronic and thermal Energies -1929.234207 Eh
Sum of electronic and thermal Enthalpies -1929.233263 Eh
Sum of electronic and thermal Free Energies -1929.338777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0357 -1.1649 0.2554 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4685 -217.1970 -232.6124 -2.8625 6.2949 -5.6198

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