GENERAL INFO

Title: 000292451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181128
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: -918.291764675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9135 -2.5813 3.2819 4.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2120 -95.6535 -112.0901 6.4718 -0.8959 5.4591

JOB |

Energies

Energy Value Units
SCF Done: -918.291765448 Eh
Zero-point correction 0.286532 Eh
Thermal correction to Energy 0.306941 Eh
Thermal correction to Enthalpy 0.307885 Eh
Thermal correction to Gibbs Free Energy 0.234420 Eh
Sum of electronic and zero-point Energies -918.005233 Eh
Sum of electronic and thermal Energies -917.984824 Eh
Sum of electronic and thermal Enthalpies -917.983880 Eh
Sum of electronic and thermal Free Energies -918.057345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3821 1.8816 -3.8186 4.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4974 -95.1846 -115.0800 -5.3700 -1.1494 3.0621

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