GENERAL INFO

Title: /base-reactants/base-reactants-6omenaphbpin/base-reactants-6omenaphbpin-opt base_reactants_6omenaphbpin
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5221
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C17H21BO3
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: -909.354299962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7014 0.5384 0.5464 1.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2018 -121.5786 -123.8296 -10.2327 4.9010 1.2684

JOB |

Energies

Energy Value Units
SCF Done: -909.354299962 Eh
Zero-point correction 0.342061 Eh
Thermal correction to Energy 0.362079 Eh
Thermal correction to Enthalpy 0.363023 Eh
Thermal correction to Gibbs Free Energy 0.293968 Eh
Sum of electronic and zero-point Energies -909.012239 Eh
Sum of electronic and thermal Energies -908.992221 Eh
Sum of electronic and thermal Enthalpies -908.991277 Eh
Sum of electronic and thermal Free Energies -909.060332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7014 0.5384 0.5464 1.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2018 -121.5786 -123.8296 -10.2328 4.9010 1.2684

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