GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee15-ts-et1-et2/3h-ptbu3-6omee15-ts-et1-et2-opt 3h_ptbu3_6omee15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5539
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: -2002.35235976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5221 2.7345 0.7616 2.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3508 -236.9646 -245.0695 -11.4269 12.2799 -13.4203

JOB |

Energies

Energy Value Units
SCF Done: -2002.35235976 Eh
Zero-point correction 0.728323 Eh
Thermal correction to Energy 0.772844 Eh
Thermal correction to Enthalpy 0.773788 Eh
Thermal correction to Gibbs Free Energy 0.654751 Eh
Sum of electronic and zero-point Energies -2001.624037 Eh
Sum of electronic and thermal Energies -2001.579516 Eh
Sum of electronic and thermal Enthalpies -2001.578572 Eh
Sum of electronic and thermal Free Energies -2001.697609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5221 2.7345 0.7616 2.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3510 -236.9645 -245.0695 -11.4270 12.2798 -13.4203

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