GENERAL INFO

Title: /3o-davephos/3o-davephos-20-ts-t3-t4/3o-davephos-20-ts-t3-t4-opt 3o-davephos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4115
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: -2070.68699039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3571 1.4733 0.7526 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6851 -257.3070 -268.9149 2.1340 -3.2710 5.7934

JOB |

Energies

Energy Value Units
SCF Done: -2070.68699039 Eh
Zero-point correction 0.719721 Eh
Thermal correction to Energy 0.761214 Eh
Thermal correction to Enthalpy 0.762159 Eh
Thermal correction to Gibbs Free Energy 0.645772 Eh
Sum of electronic and zero-point Energies -2069.967270 Eh
Sum of electronic and thermal Energies -2069.925776 Eh
Sum of electronic and thermal Enthalpies -2069.924832 Eh
Sum of electronic and thermal Free Energies -2070.041218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3571 1.4733 0.7526 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6856 -257.3072 -268.9149 2.1341 -3.2708 5.7933

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