GENERAL INFO

Title: /3o-davephos/3o-davephos-04-ts-c1-c2/3o-davephos-04-ts-c1-c2-opt 3o-davephos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4147
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: -2246.43805958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7691 -4.3840 -0.0654 4.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4747 -286.1203 -272.6051 -6.7005 4.0483 -4.7825

JOB |

Energies

Energy Value Units
SCF Done: -2246.43805958 Eh
Zero-point correction 0.748058 Eh
Thermal correction to Energy 0.792583 Eh
Thermal correction to Enthalpy 0.793527 Eh
Thermal correction to Gibbs Free Energy 0.672537 Eh
Sum of electronic and zero-point Energies -2245.690001 Eh
Sum of electronic and thermal Energies -2245.645476 Eh
Sum of electronic and thermal Enthalpies -2245.644532 Eh
Sum of electronic and thermal Free Energies -2245.765523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7691 -4.3839 -0.0654 4.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4749 -286.1204 -272.6052 -6.7005 4.0483 -4.7825

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