GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee02-ts-ecrxt-ec1/3h-ptbu3-6omee02-ts-ecrxt-ec1-opt 3h_ptbu3_6omee02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5559
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: -2002.35427012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0299 1.1158 4.1454 6.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6039 -245.6239 -225.3836 4.7668 2.1442 -4.4879

JOB |

Energies

Energy Value Units
SCF Done: -2002.35427012 Eh
Zero-point correction 0.728396 Eh
Thermal correction to Energy 0.772611 Eh
Thermal correction to Enthalpy 0.773556 Eh
Thermal correction to Gibbs Free Energy 0.656334 Eh
Sum of electronic and zero-point Energies -2001.625874 Eh
Sum of electronic and thermal Energies -2001.581659 Eh
Sum of electronic and thermal Enthalpies -2001.580715 Eh
Sum of electronic and thermal Free Energies -2001.697936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0299 1.1159 4.1453 6.6128

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.6037 -245.6239 -225.3838 4.7668 2.1441 -4.4879

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