GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-07-ts-c2-c3 3q-adjohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2185
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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: -2498.18791948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6252 4.0669 3.1023 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.9207 -313.6440 -313.1828 -3.8171 -1.2733 -11.1948

JOB |

Energies

Energy Value Units
SCF Done: -2498.18791948 Eh
Zero-point correction 0.846507 Eh
Thermal correction to Energy 0.891721 Eh
Thermal correction to Enthalpy 0.892665 Eh
Thermal correction to Gibbs Free Energy 0.771632 Eh
Sum of electronic and zero-point Energies -2497.341413 Eh
Sum of electronic and thermal Energies -2497.296198 Eh
Sum of electronic and thermal Enthalpies -2497.295254 Eh
Sum of electronic and thermal Free Energies -2497.416288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6252 4.0669 3.1024 5.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.9208 -313.6444 -313.1830 -3.8171 -1.2730 -11.1948

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