GENERAL INFO

Title: NBBN-Coronene-Isolated
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/259
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: -2339.32571650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 0.2228 0.0474 1.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8350 -227.5375 -268.6874 -47.9755 -16.7007 4.0575

JOB |

Energies

Energy Value Units
SCF Done: -2339.32571650 Eh
Zero-point correction 0.459524 Eh
Thermal correction to Energy 0.492022 Eh
Thermal correction to Enthalpy 0.492966 Eh
Thermal correction to Gibbs Free Energy 0.389809 Eh
Sum of electronic and zero-point Energies -2338.866192 Eh
Sum of electronic and thermal Energies -2338.833695 Eh
Sum of electronic and thermal Enthalpies -2338.832750 Eh
Sum of electronic and thermal Free Energies -2338.935907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 0.2228 0.0474 1.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8351 -227.5376 -268.6874 -47.9756 -16.7007 4.0574

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