GENERAL INFO

Title: Pristine-Coronene-isolated
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/255
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Raka
Formula: C40H20S2
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: -2332.48765920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 0.8803 0.0023 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6191 -226.8046 -270.4329 -4.7731 -0.1748 0.2847

JOB |

Energies

Energy Value Units
SCF Done: -2332.48765920 Eh
Zero-point correction 0.462761 Eh
Thermal correction to Energy 0.494798 Eh
Thermal correction to Enthalpy 0.495742 Eh
Thermal correction to Gibbs Free Energy 0.393330 Eh
Sum of electronic and zero-point Energies -2332.024899 Eh
Sum of electronic and thermal Energies -2331.992861 Eh
Sum of electronic and thermal Enthalpies -2331.991917 Eh
Sum of electronic and thermal Free Energies -2332.094330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5672 0.8803 0.0023 1.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6191 -226.8045 -270.4329 -4.7730 -0.1748 0.2847

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