GENERAL INFO

Title: 000228743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.418631157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -2.0269 1.1255 2.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6063 -91.8662 -102.5726 2.4890 -4.6474 2.2038

JOB |

Energies

Energy Value Units
SCF Done: -770.418599919 Eh
Zero-point correction 0.324216 Eh
Thermal correction to Energy 0.344158 Eh
Thermal correction to Enthalpy 0.345103 Eh
Thermal correction to Gibbs Free Energy 0.273235 Eh
Sum of electronic and zero-point Energies -770.094384 Eh
Sum of electronic and thermal Energies -770.074441 Eh
Sum of electronic and thermal Enthalpies -770.073497 Eh
Sum of electronic and thermal Free Energies -770.145364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2341 1.9230 -1.0642 2.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0736 -91.4913 -101.7260 -2.7043 6.0783 1.4501

Report data Creative Commons License
This HTML file Creative Commons License