GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome17-ts-t2-t3/3h-ptbu3-6ome17-ts-t2-t3-opt 3h_ptbu3_6ome17_ts_t2_t3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5571
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H42BO6PPd
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: -1844.47303876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6832 -1.5285 2.2637 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3096 -224.8988 -202.5514 -0.8769 -11.9543 5.0838

JOB |

Energies

Energy Value Units
SCF Done: -1844.47303876 Eh
Zero-point correction 0.609178 Eh
Thermal correction to Energy 0.650667 Eh
Thermal correction to Enthalpy 0.651612 Eh
Thermal correction to Gibbs Free Energy 0.537999 Eh
Sum of electronic and zero-point Energies -1843.863861 Eh
Sum of electronic and thermal Energies -1843.822371 Eh
Sum of electronic and thermal Enthalpies -1843.821427 Eh
Sum of electronic and thermal Free Energies -1843.935040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6832 -1.5286 2.2637 2.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3100 -224.8988 -202.5514 -0.8768 -11.9543 5.0838

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