GENERAL INFO

Title: m4Cc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67495
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: -462.934844762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0681 0.0380 0.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4674 -54.1068 -54.1685 0.8280 0.6059 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -462.934844762 Eh
Zero-point correction 0.214627 Eh
Thermal correction to Energy 0.229988 Eh
Thermal correction to Enthalpy 0.230932 Eh
Thermal correction to Gibbs Free Energy 0.170561 Eh
Sum of electronic and zero-point Energies -462.720217 Eh
Sum of electronic and thermal Energies -462.704857 Eh
Sum of electronic and thermal Enthalpies -462.703913 Eh
Sum of electronic and thermal Free Energies -462.764284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0681 0.0380 0.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4674 -54.1068 -54.1685 0.8280 0.6059 0.0313

Report data Creative Commons License
This HTML file Creative Commons License