GENERAL INFO

Title: /3e-cymephos/3e-cymephos-20-ts-t3-t4 3e-cymephos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1250
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C35H43O2PPd
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: -1976.21928882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7210 -0.2509 0.1067 1.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4414 -246.2779 -260.1384 1.5841 3.2248 -5.1988

JOB |

Energies

Energy Value Units
SCF Done: -1976.21928882 Eh
Zero-point correction 0.675569 Eh
Thermal correction to Energy 0.714525 Eh
Thermal correction to Enthalpy 0.715469 Eh
Thermal correction to Gibbs Free Energy 0.603990 Eh
Sum of electronic and zero-point Energies -1975.543720 Eh
Sum of electronic and thermal Energies -1975.504764 Eh
Sum of electronic and thermal Enthalpies -1975.503819 Eh
Sum of electronic and thermal Free Energies -1975.615299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7210 -0.2509 0.1067 1.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4418 -246.2780 -260.1386 1.5842 3.2248 -5.1988

Report data Creative Commons License
This HTML file Creative Commons License