GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne13-ts-etrxt-et1/3h-ptbu3-6cne13-ts-etrxt-et1-opt 3h_ptbu3_6cne13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5617
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H47BNO4PPd
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: -1980.11881695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4181 -1.2896 -5.0198 9.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.2529 -266.1069 -260.1947 -18.8474 -7.5590 -22.9179

JOB |

Energies

Energy Value Units
SCF Done: -1980.11881695 Eh
Zero-point correction 0.696825 Eh
Thermal correction to Energy 0.739844 Eh
Thermal correction to Enthalpy 0.740788 Eh
Thermal correction to Gibbs Free Energy 0.625747 Eh
Sum of electronic and zero-point Energies -1979.421992 Eh
Sum of electronic and thermal Energies -1979.378973 Eh
Sum of electronic and thermal Enthalpies -1979.378029 Eh
Sum of electronic and thermal Free Energies -1979.493070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4181 -1.2896 -5.0199 9.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.2530 -266.1071 -260.1948 -18.8476 -7.5591 -22.9181

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