GENERAL INFO

Title: /3a-iprjohnphos/3a-iprjohnphos-33-ts-rxt-ya 3a-iprjohnphos-33-ts-rxt-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1495
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: -1879.70598298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6228 -2.9760 0.6375 7.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8905 -211.7414 -225.1704 2.5858 7.7125 -3.5963

JOB |

Energies

Energy Value Units
SCF Done: -1879.70598298 Eh
Zero-point correction 0.548702 Eh
Thermal correction to Energy 0.584958 Eh
Thermal correction to Enthalpy 0.585902 Eh
Thermal correction to Gibbs Free Energy 0.482350 Eh
Sum of electronic and zero-point Energies -1879.157281 Eh
Sum of electronic and thermal Energies -1879.121025 Eh
Sum of electronic and thermal Enthalpies -1879.120081 Eh
Sum of electronic and thermal Free Energies -1879.223633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6228 -2.9760 0.6375 7.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8906 -211.7416 -225.1705 2.5858 7.7125 -3.5963

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