GENERAL INFO

Title: m6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67494
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C6H24O6
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -694.405246157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8298 -66.7091 -79.7979 0.2018 -0.1194 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -694.405246157 Eh
Zero-point correction 0.321267 Eh
Thermal correction to Energy 0.345981 Eh
Thermal correction to Enthalpy 0.346925 Eh
Thermal correction to Gibbs Free Energy 0.258058 Eh
Sum of electronic and zero-point Energies -694.083979 Eh
Sum of electronic and thermal Energies -694.059265 Eh
Sum of electronic and thermal Enthalpies -694.058321 Eh
Sum of electronic and thermal Free Energies -694.147188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8298 -66.7091 -79.7979 0.2018 -0.1194 -0.0095

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