GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cn10-ts-c3-c4/3h-ptbu3-6cn10-ts-c3-c4-opt 3h_ptbu3_6cn10_ts_c3_c4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5659
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H36NO2PPd
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: -1570.17378101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0078 -2.2777 -2.3371 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8825 -196.5367 -241.3852 -5.2828 24.2213 17.4255

JOB |

Energies

Energy Value Units
SCF Done: -1570.17378101 Eh
Zero-point correction 0.525277 Eh
Thermal correction to Energy 0.559152 Eh
Thermal correction to Enthalpy 0.560096 Eh
Thermal correction to Gibbs Free Energy 0.462826 Eh
Sum of electronic and zero-point Energies -1569.648504 Eh
Sum of electronic and thermal Energies -1569.614629 Eh
Sum of electronic and thermal Enthalpies -1569.613685 Eh
Sum of electronic and thermal Free Energies -1569.710955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0078 -2.2777 -2.3371 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8826 -196.5368 -241.3851 -5.2828 24.2213 17.4254

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