GENERAL INFO

Title: /3e-pcy3/3e-pcy3-04-ts-c1-c2/3e-pcy3-04-ts-c1-c2-opt 3e-pcy3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4889
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H44BO4PPd
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: -1885.71371537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0090 -3.7976 -3.3208 5.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4861 -233.5503 -227.5330 4.9877 1.7951 -6.6195

JOB |

Energies

Energy Value Units
SCF Done: -1885.71371537 Eh
Zero-point correction 0.665668 Eh
Thermal correction to Energy 0.702662 Eh
Thermal correction to Enthalpy 0.703606 Eh
Thermal correction to Gibbs Free Energy 0.598778 Eh
Sum of electronic and zero-point Energies -1885.048048 Eh
Sum of electronic and thermal Energies -1885.011053 Eh
Sum of electronic and thermal Enthalpies -1885.010109 Eh
Sum of electronic and thermal Free Energies -1885.114938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0090 -3.7976 -3.3209 5.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4862 -233.5503 -227.5330 4.9877 1.7951 -6.6195

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