GENERAL INFO

Title: BNNB-Coronene-Isolated
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/258
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: -2339.32749488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7817 0.2515 0.0051 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0607 -210.0661 -269.3044 -37.4090 -17.0716 2.6263

JOB |

Energies

Energy Value Units
SCF Done: -2339.32749488 Eh
Zero-point correction 0.458265 Eh
Thermal correction to Energy 0.491071 Eh
Thermal correction to Enthalpy 0.492015 Eh
Thermal correction to Gibbs Free Energy 0.386823 Eh
Sum of electronic and zero-point Energies -2338.869230 Eh
Sum of electronic and thermal Energies -2338.836424 Eh
Sum of electronic and thermal Enthalpies -2338.835480 Eh
Sum of electronic and thermal Free Energies -2338.940672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7817 0.2515 0.0051 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.0607 -210.0662 -269.3044 -37.4090 -17.0717 2.6262

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