GENERAL INFO

Title: 000065080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38690
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: -917.051131577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0735 -0.7891 2.6148 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0729 -120.9267 -99.7827 -4.1458 5.3168 -1.4378

JOB |

Energies

Energy Value Units
SCF Done: -917.050922016 Eh
Zero-point correction 0.268049 Eh
Thermal correction to Energy 0.285750 Eh
Thermal correction to Enthalpy 0.286695 Eh
Thermal correction to Gibbs Free Energy 0.221298 Eh
Sum of electronic and zero-point Energies -916.782873 Eh
Sum of electronic and thermal Energies -916.765172 Eh
Sum of electronic and thermal Enthalpies -916.764227 Eh
Sum of electronic and thermal Free Energies -916.829624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9060 -1.7421 2.1817 2.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7470 -115.0705 -103.2312 -9.4256 1.6589 -7.5802

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