GENERAL INFO

Title: pm6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67472
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C6H25O6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 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: -694.840762839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 -0.8647 3.0097 3.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7646 -52.2303 -67.7402 1.9718 -5.1302 0.8881

JOB |

Energies

Energy Value Units
SCF Done: -694.840762839 Eh
Zero-point correction 0.332240 Eh
Thermal correction to Energy 0.356302 Eh
Thermal correction to Enthalpy 0.357246 Eh
Thermal correction to Gibbs Free Energy 0.273805 Eh
Sum of electronic and zero-point Energies -694.508523 Eh
Sum of electronic and thermal Energies -694.484461 Eh
Sum of electronic and thermal Enthalpies -694.483517 Eh
Sum of electronic and thermal Free Energies -694.566958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7292 -0.8647 3.0097 3.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7646 -52.2303 -67.7402 1.9718 -5.1302 0.8881

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