GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6cne15-ts-et1-et2/3h-ptbu3-6cne15-ts-et1-et2-opt 3h_ptbu3_6cne15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5613
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: -1980.11450990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3384 -0.2961 5.1394 8.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4012 -241.2454 -273.8157 12.9668 -32.6327 5.9458

JOB |

Energies

Energy Value Units
SCF Done: -1980.11450990 Eh
Zero-point correction 0.695401 Eh
Thermal correction to Energy 0.739181 Eh
Thermal correction to Enthalpy 0.740125 Eh
Thermal correction to Gibbs Free Energy 0.622289 Eh
Sum of electronic and zero-point Energies -1979.419108 Eh
Sum of electronic and thermal Energies -1979.375329 Eh
Sum of electronic and thermal Enthalpies -1979.374385 Eh
Sum of electronic and thermal Free Energies -1979.492221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3384 -0.2960 5.1394 8.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.4011 -241.2453 -273.8155 12.9665 -32.6325 5.9456

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