GENERAL INFO

Title: m4Ac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67501
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: -462.921746336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3509 6.1148 -0.5191 6.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7953 -44.4486 -46.6427 -1.4616 1.8843 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -462.921746336 Eh
Zero-point correction 0.214108 Eh
Thermal correction to Energy 0.229974 Eh
Thermal correction to Enthalpy 0.230918 Eh
Thermal correction to Gibbs Free Energy 0.168656 Eh
Sum of electronic and zero-point Energies -462.707638 Eh
Sum of electronic and thermal Energies -462.691773 Eh
Sum of electronic and thermal Enthalpies -462.690828 Eh
Sum of electronic and thermal Free Energies -462.753091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3509 6.1148 -0.5191 6.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7953 -44.4486 -46.6427 -1.4616 1.8843 0.0121

Report data Creative Commons License
This HTML file Creative Commons License