GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-14-ts-t1-t2 9f-pcpr3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/392
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H26BO4PPd
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: -1532.49494291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0559 -0.1129 0.1997 3.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2498 -169.7024 -176.6786 -2.1093 4.0910 7.3438

JOB |

Energies

Energy Value Units
SCF Done: -1532.49494291 Eh
Zero-point correction 0.407276 Eh
Thermal correction to Energy 0.435702 Eh
Thermal correction to Enthalpy 0.436646 Eh
Thermal correction to Gibbs Free Energy 0.347850 Eh
Sum of electronic and zero-point Energies -1532.087667 Eh
Sum of electronic and thermal Energies -1532.059241 Eh
Sum of electronic and thermal Enthalpies -1532.058297 Eh
Sum of electronic and thermal Free Energies -1532.147093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0559 -0.1129 0.1997 3.0645

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2500 -169.7024 -176.6786 -2.1093 4.0909 7.3438

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