GENERAL INFO

Title: /3e-pcy3/3e-pcy3-14-ts-t1-t2/3e-pcy3-14-ts-t1-t2-opt 3e-pcy3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4869
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: -1885.70549004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3076 -1.8794 1.8190 4.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5547 -236.8577 -233.1275 -0.1742 -3.5300 10.6268

JOB |

Energies

Energy Value Units
SCF Done: -1885.70549004 Eh
Zero-point correction 0.665178 Eh
Thermal correction to Energy 0.702502 Eh
Thermal correction to Enthalpy 0.703446 Eh
Thermal correction to Gibbs Free Energy 0.594531 Eh
Sum of electronic and zero-point Energies -1885.040312 Eh
Sum of electronic and thermal Energies -1885.002988 Eh
Sum of electronic and thermal Enthalpies -1885.002044 Eh
Sum of electronic and thermal Free Energies -1885.110959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3076 -1.8794 1.8191 4.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5548 -236.8576 -233.1274 -0.1743 -3.5301 10.6268

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