GENERAL INFO

Title: /base-catalysis/base-catalysis-02-ts-naphboh3-ts1 base-catalysis-02-ts-naphboh3-ts1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/238
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C10H12BO4
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -712.863476609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7957 1.0709 1.8396 7.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2486 -94.2862 -95.6434 -1.5593 -6.0448 -1.0936

JOB |

Energies

Energy Value Units
SCF Done: -712.863476609 Eh
Zero-point correction 0.201030 Eh
Thermal correction to Energy 0.215693 Eh
Thermal correction to Enthalpy 0.216637 Eh
Thermal correction to Gibbs Free Energy 0.159201 Eh
Sum of electronic and zero-point Energies -712.662446 Eh
Sum of electronic and thermal Energies -712.647784 Eh
Sum of electronic and thermal Enthalpies -712.646840 Eh
Sum of electronic and thermal Free Energies -712.704275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7956 1.0709 1.8396 7.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2486 -94.2862 -95.6434 -1.5593 -6.0448 -1.0936

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