GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-20-ts-t3-t4 3q-adjohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2173
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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: -2246.08750043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4108 -0.8503 1.1666 2.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8043 -298.7932 -284.4812 -8.2232 -0.5671 -7.6857

JOB |

Energies

Energy Value Units
SCF Done: -2246.08750043 Eh
Zero-point correction 0.790869 Eh
Thermal correction to Energy 0.831531 Eh
Thermal correction to Enthalpy 0.832475 Eh
Thermal correction to Gibbs Free Energy 0.719234 Eh
Sum of electronic and zero-point Energies -2245.296631 Eh
Sum of electronic and thermal Energies -2245.255969 Eh
Sum of electronic and thermal Enthalpies -2245.255025 Eh
Sum of electronic and thermal Free Energies -2245.368267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4108 -0.8503 1.1666 2.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8043 -298.7931 -284.4811 -8.2232 -0.5671 -7.6857

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