GENERAL INFO

Title: m4Ab
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67502
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H16O4
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: -462.917037396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8817 6.3800 -4.7046 8.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2417 -41.5771 -56.2439 0.2411 6.5502 1.4039

JOB |

Energies

Energy Value Units
SCF Done: -462.917037396 Eh
Zero-point correction 0.213189 Eh
Thermal correction to Energy 0.229674 Eh
Thermal correction to Enthalpy 0.230618 Eh
Thermal correction to Gibbs Free Energy 0.164075 Eh
Sum of electronic and zero-point Energies -462.703848 Eh
Sum of electronic and thermal Energies -462.687364 Eh
Sum of electronic and thermal Enthalpies -462.686419 Eh
Sum of electronic and thermal Free Energies -462.752962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8817 6.3800 -4.7046 8.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2417 -41.5771 -56.2439 0.2411 6.5502 1.4039

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