GENERAL INFO

Title: /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1 base-catalysis-12-ts-naphbpinoh-ts1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/232
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H22BO4
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: -947.055966546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0329 -1.2668 0.8256 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0185 -144.2154 -144.7829 -5.8014 -13.4205 2.1738

JOB |

Energies

Energy Value Units
SCF Done: -947.055966546 Eh
Zero-point correction 0.344086 Eh
Thermal correction to Energy 0.365006 Eh
Thermal correction to Enthalpy 0.365950 Eh
Thermal correction to Gibbs Free Energy 0.294986 Eh
Sum of electronic and zero-point Energies -946.711880 Eh
Sum of electronic and thermal Energies -946.690961 Eh
Sum of electronic and thermal Enthalpies -946.690017 Eh
Sum of electronic and thermal Free Energies -946.760981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0329 -1.2667 0.8256 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0186 -144.2153 -144.7828 -5.8014 -13.4204 2.1739

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