GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-17-ts-t2-t3 9f-pcpr3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/386
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H28BO5PPd
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: -1608.80688250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6752 2.0275 1.3707 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5825 -181.2416 -173.6503 2.3071 1.9339 -6.2983

JOB |

Energies

Energy Value Units
SCF Done: -1608.80688250 Eh
Zero-point correction 0.431462 Eh
Thermal correction to Energy 0.463322 Eh
Thermal correction to Enthalpy 0.464266 Eh
Thermal correction to Gibbs Free Energy 0.367413 Eh
Sum of electronic and zero-point Energies -1608.375421 Eh
Sum of electronic and thermal Energies -1608.343560 Eh
Sum of electronic and thermal Enthalpies -1608.342616 Eh
Sum of electronic and thermal Free Energies -1608.439470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6752 2.0275 1.3708 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5826 -181.2416 -173.6503 2.3071 1.9338 -6.2983

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