GENERAL INFO

Title: BNBN-Coronene-isolated
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/257
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: -2339.33379945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 -0.4528 0.0042 0.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6758 -253.0610 -269.3988 -3.6022 1.4206 -4.1746

JOB |

Energies

Energy Value Units
SCF Done: -2339.33379945 Eh
Zero-point correction 0.459099 Eh
Thermal correction to Energy 0.491733 Eh
Thermal correction to Enthalpy 0.492677 Eh
Thermal correction to Gibbs Free Energy 0.388697 Eh
Sum of electronic and zero-point Energies -2338.874701 Eh
Sum of electronic and thermal Energies -2338.842067 Eh
Sum of electronic and thermal Enthalpies -2338.841122 Eh
Sum of electronic and thermal Free Energies -2338.945102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 -0.4528 0.0042 0.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6757 -253.0612 -269.3988 -3.6023 1.4206 -4.1746

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