GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-12-ts-rxt-t1 9f-pcpr3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/396
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: -1532.49270650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9880 3.3244 -1.9497 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7772 -175.8779 -169.1220 5.7318 4.9169 -8.7187

JOB |

Energies

Energy Value Units
SCF Done: -1532.49270650 Eh
Zero-point correction 0.408320 Eh
Thermal correction to Energy 0.436138 Eh
Thermal correction to Enthalpy 0.437082 Eh
Thermal correction to Gibbs Free Energy 0.350129 Eh
Sum of electronic and zero-point Energies -1532.084387 Eh
Sum of electronic and thermal Energies -1532.056569 Eh
Sum of electronic and thermal Enthalpies -1532.055624 Eh
Sum of electronic and thermal Free Energies -1532.142577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9880 3.3244 -1.9497 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7772 -175.8779 -169.1220 5.7317 4.9170 -8.7187

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