GENERAL INFO

Title: m4Ba
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67498
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H16O4
Calculation type: Geometry optimization Minimum
Method(s): nosymm 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: -462.920929056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9380 0.5345 -4.2666 4.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7255 -45.9089 -56.5018 7.4970 1.5302 2.4353

JOB |

Energies

Energy Value Units
SCF Done: -462.920929056 Eh
Zero-point correction 0.214986 Eh
Thermal correction to Energy 0.230344 Eh
Thermal correction to Enthalpy 0.231288 Eh
Thermal correction to Gibbs Free Energy 0.171999 Eh
Sum of electronic and zero-point Energies -462.705943 Eh
Sum of electronic and thermal Energies -462.690585 Eh
Sum of electronic and thermal Enthalpies -462.689641 Eh
Sum of electronic and thermal Free Energies -462.748930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9380 0.5345 -4.2666 4.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7255 -45.9089 -56.5018 7.4970 1.5302 2.4353

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