GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-6cn10-ts-c3-c4/3t-tbujohnphos-6cn10-ts-c3-c4-opt 3t_tbujohnphos_6cn10_ts_c3_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5361
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H36NO2PPd
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: -1874.48413491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3281 -2.0824 0.5646 3.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7485 -224.6421 -248.5714 -5.7394 31.0871 12.6474

JOB |

Energies

Energy Value Units
SCF Done: -1874.48413491 Eh
Zero-point correction 0.572825 Eh
Thermal correction to Energy 0.610766 Eh
Thermal correction to Enthalpy 0.611710 Eh
Thermal correction to Gibbs Free Energy 0.504520 Eh
Sum of electronic and zero-point Energies -1873.911310 Eh
Sum of electronic and thermal Energies -1873.873369 Eh
Sum of electronic and thermal Enthalpies -1873.872425 Eh
Sum of electronic and thermal Free Energies -1873.979615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3281 -2.0824 0.5646 3.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.7487 -224.6421 -248.5715 -5.7393 31.0871 12.6474

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