GENERAL INFO

Title: m4Aa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67503
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: -462.919635897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3990 5.9043 -1.6432 6.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0251 -46.9781 -53.0032 7.7707 -4.5370 1.0572

JOB |

Energies

Energy Value Units
SCF Done: -462.919635897 Eh
Zero-point correction 0.213739 Eh
Thermal correction to Energy 0.229828 Eh
Thermal correction to Enthalpy 0.230772 Eh
Thermal correction to Gibbs Free Energy 0.166981 Eh
Sum of electronic and zero-point Energies -462.705896 Eh
Sum of electronic and thermal Energies -462.689808 Eh
Sum of electronic and thermal Enthalpies -462.688864 Eh
Sum of electronic and thermal Free Energies -462.752655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3990 5.9043 -1.6432 6.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0251 -46.9781 -53.0032 7.7707 -4.5370 1.0572

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