GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome12-ts-rxt-t1/3e-pcy3-6ome12-ts-rxt-t1-opt 3e_pcy3_6ome12_ts_rxt_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5729
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H46BO5PPd
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: -2000.02707981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5587 4.5904 -0.7312 6.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8376 -237.3371 -244.1431 14.9414 10.9447 3.3823

JOB |

Energies

Energy Value Units
SCF Done: -2000.02707981 Eh
Zero-point correction 0.698046 Eh
Thermal correction to Energy 0.737269 Eh
Thermal correction to Enthalpy 0.738213 Eh
Thermal correction to Gibbs Free Energy 0.626615 Eh
Sum of electronic and zero-point Energies -1999.329034 Eh
Sum of electronic and thermal Energies -1999.289811 Eh
Sum of electronic and thermal Enthalpies -1999.288867 Eh
Sum of electronic and thermal Free Energies -1999.400465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5587 4.5904 -0.7313 6.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8376 -237.3371 -244.1431 14.9414 10.9447 3.3824

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