GENERAL INFO

Title: 000237328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O6
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: -918.289146776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 3.1505 0.0017 3.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9447 -100.4692 -111.7541 0.0149 5.2729 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -918.289146681 Eh
Zero-point correction 0.289764 Eh
Thermal correction to Energy 0.308964 Eh
Thermal correction to Enthalpy 0.309908 Eh
Thermal correction to Gibbs Free Energy 0.237849 Eh
Sum of electronic and zero-point Energies -917.999382 Eh
Sum of electronic and thermal Energies -917.980183 Eh
Sum of electronic and thermal Enthalpies -917.979239 Eh
Sum of electronic and thermal Free Energies -918.051297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 3.1505 -0.0009 3.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0071 -101.3398 -111.6919 0.0016 5.3068 -0.0016

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