GENERAL INFO

Title: 000089049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 6
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: -917.055470217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3752 -2.9408 -0.3615 3.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2380 -95.3433 -112.5523 -9.7491 -1.6122 -6.8550

JOB |

Energies

Energy Value Units
SCF Done: -917.055545859 Eh
Zero-point correction 0.268490 Eh
Thermal correction to Energy 0.286265 Eh
Thermal correction to Enthalpy 0.287209 Eh
Thermal correction to Gibbs Free Energy 0.222052 Eh
Sum of electronic and zero-point Energies -916.787056 Eh
Sum of electronic and thermal Energies -916.769281 Eh
Sum of electronic and thermal Enthalpies -916.768336 Eh
Sum of electronic and thermal Free Energies -916.833494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1775 3.1100 0.0467 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3637 -96.3246 -110.2980 -9.9209 1.0472 8.7088

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