GENERAL INFO

Title: /base-catalysis/base-catalysis-00-ts-naphboh3-ts0 base-catalysis-00-ts-naphboh3-ts0-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/242
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C10H10BO3
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: -636.547631012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1914 -0.3618 -2.0482 6.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2751 -84.0712 -90.6945 -1.3044 -5.6392 -1.9998

JOB |

Energies

Energy Value Units
SCF Done: -636.547631012 Eh
Zero-point correction 0.176420 Eh
Thermal correction to Energy 0.189006 Eh
Thermal correction to Enthalpy 0.189950 Eh
Thermal correction to Gibbs Free Energy 0.136195 Eh
Sum of electronic and zero-point Energies -636.371211 Eh
Sum of electronic and thermal Energies -636.358626 Eh
Sum of electronic and thermal Enthalpies -636.357681 Eh
Sum of electronic and thermal Free Energies -636.411436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1913 -0.3618 -2.0482 6.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2751 -84.0712 -90.6945 -1.3045 -5.6392 -1.9998

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