GENERAL INFO

Title: 000268095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O6
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: -917.058389006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4405 1.6581 0.7238 7.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5685 -96.0719 -122.0540 -3.5756 5.6331 2.0919

JOB |

Energies

Energy Value Units
SCF Done: -917.058343345 Eh
Zero-point correction 0.269138 Eh
Thermal correction to Energy 0.286410 Eh
Thermal correction to Enthalpy 0.287354 Eh
Thermal correction to Gibbs Free Energy 0.224957 Eh
Sum of electronic and zero-point Energies -916.789205 Eh
Sum of electronic and thermal Energies -916.771934 Eh
Sum of electronic and thermal Enthalpies -916.770989 Eh
Sum of electronic and thermal Free Energies -916.833386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4151 1.5354 -1.1377 7.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0112 -116.2858 -102.2213 3.2385 5.6650 -11.3299

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