GENERAL INFO

Title: Mid-BN-Coronene_Isolated
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/256
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Raka
Formula: C34H20B3N3S2
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: -2342.84700147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7371 1.5195 0.0388 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8218 -157.4726 -268.1403 -22.3059 -16.3327 16.1371

JOB |

Energies

Energy Value Units
SCF Done: -2342.84700147 Eh
Zero-point correction 0.457054 Eh
Thermal correction to Energy 0.489687 Eh
Thermal correction to Enthalpy 0.490631 Eh
Thermal correction to Gibbs Free Energy 0.387699 Eh
Sum of electronic and zero-point Energies -2342.389947 Eh
Sum of electronic and thermal Energies -2342.357314 Eh
Sum of electronic and thermal Enthalpies -2342.356370 Eh
Sum of electronic and thermal Free Energies -2342.459302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7370 1.5195 0.0388 2.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8216 -157.4733 -268.1404 -22.3059 -16.3327 16.1367

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