GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-35-ts-ya-c1/3j-iprjohnphos-35-ts-ya-c1-opt 3j-iprjohnphos-35-ts-ya-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4449
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: -1879.70292697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6071 -4.2880 -2.0612 6.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8403 -219.6548 -220.2897 -2.5452 -0.5695 -11.4665

JOB |

Energies

Energy Value Units
SCF Done: -1879.70292697 Eh
Zero-point correction 0.548859 Eh
Thermal correction to Energy 0.584991 Eh
Thermal correction to Enthalpy 0.585935 Eh
Thermal correction to Gibbs Free Energy 0.483226 Eh
Sum of electronic and zero-point Energies -1879.154068 Eh
Sum of electronic and thermal Energies -1879.117936 Eh
Sum of electronic and thermal Enthalpies -1879.116992 Eh
Sum of electronic and thermal Free Energies -1879.219701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6071 -4.2881 -2.0612 6.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8402 -219.6547 -220.2897 -2.5453 -0.5695 -11.4665

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