GENERAL INFO

Title: /3p-sphos/3p-sphos-20-ts-t3-t4/3p-sphos-20-ts-t3-t4-opt 3p-sphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4061
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: -2165.61844646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9439 -0.9977 0.3014 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9471 -260.2111 -267.9754 -2.0290 7.7302 3.9022

JOB |

Energies

Energy Value Units
SCF Done: -2165.61844646 Eh
Zero-point correction 0.712319 Eh
Thermal correction to Energy 0.754726 Eh
Thermal correction to Enthalpy 0.755670 Eh
Thermal correction to Gibbs Free Energy 0.637467 Eh
Sum of electronic and zero-point Energies -2164.906127 Eh
Sum of electronic and thermal Energies -2164.863721 Eh
Sum of electronic and thermal Enthalpies -2164.862776 Eh
Sum of electronic and thermal Free Energies -2164.980979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9438 -0.9977 0.3014 1.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9464 -260.2110 -267.9755 -2.0291 7.7302 3.9021

Report data Creative Commons License
This HTML file Creative Commons License