GENERAL INFO

Title: m4Ad
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67500
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: -462.921335618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5286 7.1235 2.1142 7.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9808 -47.6802 -51.1118 -4.2348 0.6763 -6.7683

JOB |

Energies

Energy Value Units
SCF Done: -462.921335618 Eh
Zero-point correction 0.214317 Eh
Thermal correction to Energy 0.230052 Eh
Thermal correction to Enthalpy 0.230997 Eh
Thermal correction to Gibbs Free Energy 0.169729 Eh
Sum of electronic and zero-point Energies -462.707018 Eh
Sum of electronic and thermal Energies -462.691283 Eh
Sum of electronic and thermal Enthalpies -462.690339 Eh
Sum of electronic and thermal Free Energies -462.751607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5286 7.1235 2.1142 7.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9808 -47.6802 -51.1118 -4.2348 0.6763 -6.7683

Report data Creative Commons License
This HTML file Creative Commons License