GENERAL INFO

Title: /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-opt base_reactants_6cnnaphbpin
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5227
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C17H18BNO2
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: -887.114641456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0886 -0.7949 1.9087 7.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8912 -117.7536 -121.3853 -0.5870 -3.8210 3.7201

JOB |

Energies

Energy Value Units
SCF Done: -887.114641456 Eh
Zero-point correction 0.309176 Eh
Thermal correction to Energy 0.328452 Eh
Thermal correction to Enthalpy 0.329396 Eh
Thermal correction to Gibbs Free Energy 0.261621 Eh
Sum of electronic and zero-point Energies -886.805466 Eh
Sum of electronic and thermal Energies -886.786190 Eh
Sum of electronic and thermal Enthalpies -886.785246 Eh
Sum of electronic and thermal Free Energies -886.853021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0886 -0.7949 1.9087 7.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8912 -117.7536 -121.3853 -0.5870 -3.8210 3.7201

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