GENERAL INFO

Title: /3o-davephos/3o-davephos-10-ts-c3-c4/3o-davephos-10-ts-c3-c4-opt 3o-davephos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4135
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C36H46NO2PPd
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: -2070.69134908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 -4.4006 0.4477 4.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4263 -269.3913 -263.0664 13.3836 -3.9360 1.5716

JOB |

Energies

Energy Value Units
SCF Done: -2070.69134908 Eh
Zero-point correction 0.719503 Eh
Thermal correction to Energy 0.760958 Eh
Thermal correction to Enthalpy 0.761902 Eh
Thermal correction to Gibbs Free Energy 0.646655 Eh
Sum of electronic and zero-point Energies -2069.971846 Eh
Sum of electronic and thermal Energies -2069.930391 Eh
Sum of electronic and thermal Enthalpies -2069.929447 Eh
Sum of electronic and thermal Free Energies -2070.044694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2829 -4.4006 0.4477 4.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4261 -269.3912 -263.0664 13.3838 -3.9361 1.5716

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