GENERAL INFO

Title: /base-catalysis/base-catalysis-11-naphbpinoh-h2o base-catalysis-11-naphbpinoh-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/234
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H22BO4
Calculation type: Geometry optimization Minimum
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: -947.103674661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3775 -0.2540 3.9383 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2980 -135.1100 -152.6883 -1.3628 8.6679 -2.3582

JOB |

Energies

Energy Value Units
SCF Done: -947.103674661 Eh
Zero-point correction 0.347090 Eh
Thermal correction to Energy 0.368596 Eh
Thermal correction to Enthalpy 0.369540 Eh
Thermal correction to Gibbs Free Energy 0.298548 Eh
Sum of electronic and zero-point Energies -946.756584 Eh
Sum of electronic and thermal Energies -946.735079 Eh
Sum of electronic and thermal Enthalpies -946.734135 Eh
Sum of electronic and thermal Free Energies -946.805127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3776 -0.2540 3.9383 4.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2979 -135.1100 -152.6883 -1.3628 8.6680 -2.3582

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