GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-04-ts-c1-c2 9d-mejohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/523
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H26BO4PPd
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: -1722.78319301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0921 -2.7013 -1.8203 4.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8902 -197.6579 -192.6012 -4.1343 -6.0133 -8.6175

JOB |

Energies

Energy Value Units
SCF Done: -1722.78319301 Eh
Zero-point correction 0.436842 Eh
Thermal correction to Energy 0.468333 Eh
Thermal correction to Enthalpy 0.469277 Eh
Thermal correction to Gibbs Free Energy 0.375489 Eh
Sum of electronic and zero-point Energies -1722.346351 Eh
Sum of electronic and thermal Energies -1722.314860 Eh
Sum of electronic and thermal Enthalpies -1722.313916 Eh
Sum of electronic and thermal Free Energies -1722.407704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0920 -2.7013 -1.8203 4.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8906 -197.6581 -192.6013 -4.1344 -6.0132 -8.6175

Report data Creative Commons License
This HTML file Creative Commons License