GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome07-ts-c2-c3/3e-pcy3-6ome07-ts-c2-c3-opt 3e_pcy3_6ome07_ts_c2_c3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5739
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H48BO6PPd
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: -2076.37778458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4210 3.4608 2.6867 5.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3176 -234.3790 -249.3105 -8.1100 7.0058 -8.9312

JOB |

Energies

Energy Value Units
SCF Done: -2076.37778458 Eh
Zero-point correction 0.724038 Eh
Thermal correction to Energy 0.765318 Eh
Thermal correction to Enthalpy 0.766262 Eh
Thermal correction to Gibbs Free Energy 0.650989 Eh
Sum of electronic and zero-point Energies -2075.653747 Eh
Sum of electronic and thermal Energies -2075.612467 Eh
Sum of electronic and thermal Enthalpies -2075.611523 Eh
Sum of electronic and thermal Free Energies -2075.726795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4210 3.4608 2.6867 5.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3172 -234.3788 -249.3105 -8.1102 7.0059 -8.9313

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