GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-14-ts-t1-t2 3q-adjohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2179
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: -2421.83533679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9586 0.8880 0.2143 3.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1248 -313.4427 -303.6501 -9.0294 -7.6005 -12.3187

JOB |

Energies

Energy Value Units
SCF Done: -2421.83533679 Eh
Zero-point correction 0.819048 Eh
Thermal correction to Energy 0.862788 Eh
Thermal correction to Enthalpy 0.863732 Eh
Thermal correction to Gibbs Free Energy 0.745573 Eh
Sum of electronic and zero-point Energies -2421.016289 Eh
Sum of electronic and thermal Energies -2420.972548 Eh
Sum of electronic and thermal Enthalpies -2420.971604 Eh
Sum of electronic and thermal Free Energies -2421.089764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9586 0.8880 0.2143 3.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1249 -313.4429 -303.6498 -9.0293 -7.6008 -12.3188

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