GENERAL INFO

Title: /9d-mejohnphos/9d-mejohnphos-14-ts-t1-t2 9d-mejohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/503
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: -1722.77591689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1189 -1.4045 -0.1362 4.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2701 -194.6944 -195.1050 2.1991 -6.3035 6.2217

JOB |

Energies

Energy Value Units
SCF Done: -1722.77591689 Eh
Zero-point correction 0.436615 Eh
Thermal correction to Energy 0.468458 Eh
Thermal correction to Enthalpy 0.469402 Eh
Thermal correction to Gibbs Free Energy 0.372704 Eh
Sum of electronic and zero-point Energies -1722.339302 Eh
Sum of electronic and thermal Energies -1722.307459 Eh
Sum of electronic and thermal Enthalpies -1722.306515 Eh
Sum of electronic and thermal Free Energies -1722.403213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1189 -1.4045 -0.1362 4.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2698 -194.6944 -195.1050 2.1993 -6.3034 6.2217

Report data Creative Commons License
This HTML file Creative Commons License