GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-04-ts-c1-c2/3z-adjohnphos-04-ts-c1-c2-opt 3z-adjohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3279
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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: -2421.83073393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7633 4.2828 -0.4663 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.1696 -304.9244 -303.0697 -5.4722 -6.6946 0.9158

JOB |

Energies

Energy Value Units
SCF Done: -2421.83073393 Eh
Zero-point correction 0.818993 Eh
Thermal correction to Energy 0.862831 Eh
Thermal correction to Enthalpy 0.863775 Eh
Thermal correction to Gibbs Free Energy 0.746296 Eh
Sum of electronic and zero-point Energies -2421.011741 Eh
Sum of electronic and thermal Energies -2420.967903 Eh
Sum of electronic and thermal Enthalpies -2420.966959 Eh
Sum of electronic and thermal Free Energies -2421.084438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7633 4.2828 -0.4663 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.1696 -304.9245 -303.0698 -5.4721 -6.6946 0.9158

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