GENERAL INFO

Title: /3o-davephos/3o-davephos-12-ts-rxt-t1/3o-davephos-12-ts-rxt-t1-opt 3o-davephos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4131
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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: -2246.43722330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4714 -1.7154 -3.8484 6.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8937 -270.3740 -286.6177 -0.1643 -7.0970 0.5286

JOB |

Energies

Energy Value Units
SCF Done: -2246.43722330 Eh
Zero-point correction 0.749029 Eh
Thermal correction to Energy 0.793081 Eh
Thermal correction to Enthalpy 0.794025 Eh
Thermal correction to Gibbs Free Energy 0.673002 Eh
Sum of electronic and zero-point Energies -2245.688194 Eh
Sum of electronic and thermal Energies -2245.644142 Eh
Sum of electronic and thermal Enthalpies -2245.643198 Eh
Sum of electronic and thermal Free Energies -2245.764222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4715 -1.7153 -3.8484 6.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8942 -270.3740 -286.6177 -0.1643 -7.0970 0.5287

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