GENERAL INFO

Title: /base-reactants/base-reactants-naphboh3/base-reactants-naphboh3-opt base-reactants-naphboh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2713
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C10H10BO3
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: -636.587303946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7435 2.2055 -3.4961 12.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1057 -92.3784 -106.5106 5.3036 -15.6789 -4.5456

JOB |

Energies

Energy Value Units
SCF Done: -636.587303946 Eh
Zero-point correction 0.178421 Eh
Thermal correction to Energy 0.191390 Eh
Thermal correction to Enthalpy 0.192334 Eh
Thermal correction to Gibbs Free Energy 0.138772 Eh
Sum of electronic and zero-point Energies -636.408883 Eh
Sum of electronic and thermal Energies -636.395914 Eh
Sum of electronic and thermal Enthalpies -636.394970 Eh
Sum of electronic and thermal Free Energies -636.448532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7435 2.2055 -3.4961 12.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1056 -92.3784 -106.5106 5.3037 -15.6789 -4.5456

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