GENERAL INFO

Title: /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0 base-catalysis-10-ts-naphbpinoh-ts0-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/236
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H20BO3
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: -870.740309703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0310 1.5543 -2.0933 5.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3415 -129.1995 -133.5548 2.4741 7.2427 -0.1663

JOB |

Energies

Energy Value Units
SCF Done: -870.740309703 Eh
Zero-point correction 0.318494 Eh
Thermal correction to Energy 0.337588 Eh
Thermal correction to Enthalpy 0.338532 Eh
Thermal correction to Gibbs Free Energy 0.270747 Eh
Sum of electronic and zero-point Energies -870.421816 Eh
Sum of electronic and thermal Energies -870.402722 Eh
Sum of electronic and thermal Enthalpies -870.401777 Eh
Sum of electronic and thermal Free Energies -870.469562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0309 1.5543 -2.0932 5.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3416 -129.1996 -133.5548 2.4741 7.2427 -0.1663

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