GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-02-ts-rxt-c1 3q-adjohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2190
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: -2421.82803000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8065 3.6762 -2.2480 5.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.3342 -307.4102 -295.0559 1.1159 1.3527 5.7759

JOB |

Energies

Energy Value Units
SCF Done: -2421.82803000 Eh
Zero-point correction 0.819228 Eh
Thermal correction to Energy 0.863059 Eh
Thermal correction to Enthalpy 0.864003 Eh
Thermal correction to Gibbs Free Energy 0.745601 Eh
Sum of electronic and zero-point Energies -2421.008802 Eh
Sum of electronic and thermal Energies -2420.964971 Eh
Sum of electronic and thermal Enthalpies -2420.964027 Eh
Sum of electronic and thermal Free Energies -2421.082429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8066 3.6762 -2.2480 5.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.3346 -307.4106 -295.0566 1.1157 1.3527 5.7757

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