GENERAL INFO

Title: /3p-sphos/3p-sphos-07-ts-c2-c3/3p-sphos-07-ts-c2-c3-opt 3p-sphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4087
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: -2417.73109497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8703 2.0927 -1.3874 5.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4938 -278.6445 -286.1235 -12.4379 4.6266 5.6353

JOB |

Energies

Energy Value Units
SCF Done: -2417.73109497 Eh
Zero-point correction 0.768399 Eh
Thermal correction to Energy 0.814989 Eh
Thermal correction to Enthalpy 0.815933 Eh
Thermal correction to Gibbs Free Energy 0.690831 Eh
Sum of electronic and zero-point Energies -2416.962696 Eh
Sum of electronic and thermal Energies -2416.916106 Eh
Sum of electronic and thermal Enthalpies -2416.915162 Eh
Sum of electronic and thermal Free Energies -2417.040264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8702 2.0928 -1.3873 5.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4942 -278.6447 -286.1240 -12.4380 4.6265 5.6350

Report data Creative Commons License
This HTML file Creative Commons License