GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-12-ts-rxt-t1 9e-pcbu3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/450
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H32BO4PPd
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: -1650.20018852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6227 3.7864 -0.9270 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1238 -193.8504 -192.1537 6.3421 8.3084 -1.9119

JOB |

Energies

Energy Value Units
SCF Done: -1650.20018852 Eh
Zero-point correction 0.494156 Eh
Thermal correction to Energy 0.525025 Eh
Thermal correction to Enthalpy 0.525969 Eh
Thermal correction to Gibbs Free Energy 0.431957 Eh
Sum of electronic and zero-point Energies -1649.706033 Eh
Sum of electronic and thermal Energies -1649.675164 Eh
Sum of electronic and thermal Enthalpies -1649.674219 Eh
Sum of electronic and thermal Free Energies -1649.768231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6227 3.7864 -0.9270 6.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1237 -193.8503 -192.1537 6.3422 8.3084 -1.9119

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