GENERAL INFO

Title: /3p-sphos/3p-sphos-10-ts-c3-c4/3p-sphos-10-ts-c3-c4-opt 3p-sphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4081
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H45O4PPd
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: -2165.61954192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2758 0.6433 4.1395 4.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4495 -265.4852 -270.6515 6.2836 -2.7042 2.8438

JOB |

Energies

Energy Value Units
SCF Done: -2165.61954192 Eh
Zero-point correction 0.712943 Eh
Thermal correction to Energy 0.754981 Eh
Thermal correction to Enthalpy 0.755925 Eh
Thermal correction to Gibbs Free Energy 0.640449 Eh
Sum of electronic and zero-point Energies -2164.906599 Eh
Sum of electronic and thermal Energies -2164.864561 Eh
Sum of electronic and thermal Enthalpies -2164.863617 Eh
Sum of electronic and thermal Free Energies -2164.979093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2758 0.6434 4.1395 4.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4496 -265.4851 -270.6515 6.2835 -2.7042 2.8437

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