GENERAL INFO

Title: Anthra-CH2SMe-Isolated
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/329
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Raka
Formula: C18H18S2
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: -1493.08395566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 -2.6228 2.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9468 -120.5900 -142.3391 4.6758 0.0002 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1493.08395566 Eh
Zero-point correction 0.310951 Eh
Thermal correction to Energy 0.329817 Eh
Thermal correction to Enthalpy 0.330761 Eh
Thermal correction to Gibbs Free Energy 0.262089 Eh
Sum of electronic and zero-point Energies -1492.773005 Eh
Sum of electronic and thermal Energies -1492.754139 Eh
Sum of electronic and thermal Enthalpies -1492.753195 Eh
Sum of electronic and thermal Free Energies -1492.821866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 -2.6228 2.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9467 -120.5899 -142.3391 4.6758 0.0002 -0.0062

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