GENERAL INFO

Title: /3e-pcy3/3e-pcy3-6ome04-ts-c1-c2/3e-pcy3-6ome04-ts-c1-c2-opt 3e_pcy3_6ome04_ts_c1_c2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5745
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: -2000.03189836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 -5.1700 -3.8709 6.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0844 -241.1695 -241.6960 15.4546 11.9307 0.9857

JOB |

Energies

Energy Value Units
SCF Done: -2000.03189836 Eh
Zero-point correction 0.697304 Eh
Thermal correction to Energy 0.737096 Eh
Thermal correction to Enthalpy 0.738040 Eh
Thermal correction to Gibbs Free Energy 0.626065 Eh
Sum of electronic and zero-point Energies -1999.334594 Eh
Sum of electronic and thermal Energies -1999.294803 Eh
Sum of electronic and thermal Enthalpies -1999.293858 Eh
Sum of electronic and thermal Free Energies -1999.405833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 -5.1700 -3.8709 6.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0843 -241.1694 -241.6958 15.4547 11.9309 0.9858

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