GENERAL INFO

Title: /3p-sphos/3p-sphos-23-ts-c5-c6/3p-sphos-23-ts-c5-c6-opt 3p-sphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4055
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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: -2417.68333775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 -5.8416 4.0660 7.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8185 -302.7499 -281.3810 -7.2168 -4.1492 5.3352

JOB |

Energies

Energy Value Units
SCF Done: -2417.68333775 Eh
Zero-point correction 0.762738 Eh
Thermal correction to Energy 0.809846 Eh
Thermal correction to Enthalpy 0.810790 Eh
Thermal correction to Gibbs Free Energy 0.685105 Eh
Sum of electronic and zero-point Energies -2416.920600 Eh
Sum of electronic and thermal Energies -2416.873492 Eh
Sum of electronic and thermal Enthalpies -2416.872547 Eh
Sum of electronic and thermal Free Energies -2416.998232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 -5.8416 4.0660 7.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8187 -302.7497 -281.3809 -7.2167 -4.1492 5.3353

Report data Creative Commons License
This HTML file Creative Commons License