GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-12-ts-rxt-t1 3a-iprjohnphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1522
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34BO4PPd
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: -1879.70573320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3103 2.2685 2.2673 7.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6713 -223.2735 -226.9782 6.2702 6.2883 -2.2598

JOB |

Energies

Energy Value Units
SCF Done: -1879.70573320 Eh
Zero-point correction 0.548829 Eh
Thermal correction to Energy 0.585145 Eh
Thermal correction to Enthalpy 0.586089 Eh
Thermal correction to Gibbs Free Energy 0.482351 Eh
Sum of electronic and zero-point Energies -1879.156904 Eh
Sum of electronic and thermal Energies -1879.120588 Eh
Sum of electronic and thermal Enthalpies -1879.119644 Eh
Sum of electronic and thermal Free Energies -1879.223383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3103 2.2684 2.2674 7.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6718 -223.2735 -226.9782 6.2700 6.2883 -2.2598

Report data Creative Commons License
This HTML file Creative Commons License