GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-23-ts-c5-c6/3k-phjohnphos-23-ts-c5-c6-opt 3k-phjohnphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4379
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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: -2181.83834468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2043 2.2174 -4.3777 5.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3249 -261.8549 -253.0508 -3.3108 -11.3854 1.6691

JOB |

Energies

Energy Value Units
SCF Done: -2181.83834468 Eh
Zero-point correction 0.563366 Eh
Thermal correction to Energy 0.603152 Eh
Thermal correction to Enthalpy 0.604097 Eh
Thermal correction to Gibbs Free Energy 0.490967 Eh
Sum of electronic and zero-point Energies -2181.274979 Eh
Sum of electronic and thermal Energies -2181.235192 Eh
Sum of electronic and thermal Enthalpies -2181.234248 Eh
Sum of electronic and thermal Free Energies -2181.347377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2042 2.2174 -4.3777 5.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3251 -261.8551 -253.0508 -3.3108 -11.3856 1.6691

Report data Creative Commons License
This HTML file Creative Commons License