GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne18-ts-et2-et3/3h-ptbu3-6cne18-ts-et2-et3-opt 3h_ptbu3_6cne18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5607
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H49BNO5PPd
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: -2056.42646802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4366 5.9232 2.6742 6.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8022 -272.6880 -249.4252 -35.9905 -4.2613 -9.5226

JOB |

Energies

Energy Value Units
SCF Done: -2056.42646802 Eh
Zero-point correction 0.719536 Eh
Thermal correction to Energy 0.766885 Eh
Thermal correction to Enthalpy 0.767829 Eh
Thermal correction to Gibbs Free Energy 0.641652 Eh
Sum of electronic and zero-point Energies -2055.706932 Eh
Sum of electronic and thermal Energies -2055.659583 Eh
Sum of electronic and thermal Enthalpies -2055.658639 Eh
Sum of electronic and thermal Free Energies -2055.784816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4366 5.9232 2.6741 6.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8021 -272.6879 -249.4252 -35.9905 -4.2613 -9.5226

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