GENERAL INFO

Title: Edge-BN-Coronene-Isolated
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/260
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Raka
Formula: C36H20B2N2S2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -2339.37506652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2280 0.0554 3.8992 4.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5899 -268.8031 -81.1134 6.1879 55.0314 21.6961

JOB |

Energies

Energy Value Units
SCF Done: -2339.37506652 Eh
Zero-point correction 0.457841 Eh
Thermal correction to Energy 0.490406 Eh
Thermal correction to Enthalpy 0.491350 Eh
Thermal correction to Gibbs Free Energy 0.387866 Eh
Sum of electronic and zero-point Energies -2338.917225 Eh
Sum of electronic and thermal Energies -2338.884660 Eh
Sum of electronic and thermal Enthalpies -2338.883716 Eh
Sum of electronic and thermal Free Energies -2338.987200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2280 0.0554 3.8993 4.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5899 -268.8030 -81.1132 6.1879 55.0314 21.6962

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