GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-20-ts-t3-t4 9e-pcbu3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/434
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H31O2PPd
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: -1474.45284212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4245 -1.1209 -0.8839 2.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4331 -179.3661 -179.2692 -1.2097 -2.1733 8.1643

JOB |

Energies

Energy Value Units
SCF Done: -1474.45284212 Eh
Zero-point correction 0.464120 Eh
Thermal correction to Energy 0.492844 Eh
Thermal correction to Enthalpy 0.493788 Eh
Thermal correction to Gibbs Free Energy 0.402094 Eh
Sum of electronic and zero-point Energies -1473.988722 Eh
Sum of electronic and thermal Energies -1473.959999 Eh
Sum of electronic and thermal Enthalpies -1473.959054 Eh
Sum of electronic and thermal Free Energies -1474.050748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4245 -1.1210 -0.8838 2.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4330 -179.3661 -179.2692 -1.2097 -2.1733 8.1643

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