GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee13-ts-etrxt-et1/3h-ptbu3-6omee13-ts-etrxt-et1-opt 3h_ptbu3_6omee13_ts_etrxt_et1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5543
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H50BO5PPd
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: -2002.35522959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7972 3.3118 -0.4443 5.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2023 -238.0950 -235.6084 6.6622 16.2097 8.0773

JOB |

Energies

Energy Value Units
SCF Done: -2002.35522959 Eh
Zero-point correction 0.729647 Eh
Thermal correction to Energy 0.773384 Eh
Thermal correction to Enthalpy 0.774328 Eh
Thermal correction to Gibbs Free Energy 0.658226 Eh
Sum of electronic and zero-point Energies -2001.625583 Eh
Sum of electronic and thermal Energies -2001.581846 Eh
Sum of electronic and thermal Enthalpies -2001.580901 Eh
Sum of electronic and thermal Free Energies -2001.697003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7972 3.3118 -0.4443 5.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2023 -238.0950 -235.6083 6.6623 16.2098 8.0773

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