GENERAL INFO

Title: /base-reactants/base-reactants-6omenaphboh2/base-reactants-6omenaphboh2-opt base_reactants_6omenaphboh2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5223
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C11H11BO3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -675.159173537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7160 -0.8762 -1.2800 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1305 -86.6947 -55.7848 0.4861 -4.7132 2.9142

JOB |

Energies

Energy Value Units
SCF Done: -675.159173537 Eh
Zero-point correction 0.199130 Eh
Thermal correction to Energy 0.212466 Eh
Thermal correction to Enthalpy 0.213410 Eh
Thermal correction to Gibbs Free Energy 0.159139 Eh
Sum of electronic and zero-point Energies -674.960044 Eh
Sum of electronic and thermal Energies -674.946707 Eh
Sum of electronic and thermal Enthalpies -674.945763 Eh
Sum of electronic and thermal Free Energies -675.000035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7160 -0.8762 -1.2800 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1305 -86.6948 -55.7849 0.4861 -4.7133 2.9142

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