GENERAL INFO

Title: /base-reactants/base-reactants-naphbpin base-reactants-naphbpin-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/202
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H19BO2
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: -795.037088585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9721 -0.3816 0.4517 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9013 -110.3239 -110.8497 -3.1524 7.1804 2.3651

JOB |

Energies

Energy Value Units
SCF Done: -795.037088585 Eh
Zero-point correction 0.310597 Eh
Thermal correction to Energy 0.327986 Eh
Thermal correction to Enthalpy 0.328930 Eh
Thermal correction to Gibbs Free Energy 0.265775 Eh
Sum of electronic and zero-point Energies -794.726491 Eh
Sum of electronic and thermal Energies -794.709103 Eh
Sum of electronic and thermal Enthalpies -794.708158 Eh
Sum of electronic and thermal Free Energies -794.771314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9721 -0.3816 0.4517 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9012 -110.3239 -110.8497 -3.1524 7.1804 2.3651

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