GENERAL INFO

Title: 000079565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -876.640571185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3791 4.1366 -0.2042 4.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8041 -81.9886 -99.0104 3.3629 -0.2235 -0.8597

JOB |

Energies

Energy Value Units
SCF Done: -876.640543320 Eh
Zero-point correction 0.215059 Eh
Thermal correction to Energy 0.232452 Eh
Thermal correction to Enthalpy 0.233396 Eh
Thermal correction to Gibbs Free Energy 0.166298 Eh
Sum of electronic and zero-point Energies -876.425484 Eh
Sum of electronic and thermal Energies -876.408091 Eh
Sum of electronic and thermal Enthalpies -876.407147 Eh
Sum of electronic and thermal Free Energies -876.474245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2180 -4.1533 0.0102 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5127 -82.9237 -99.0542 4.5723 -0.1107 0.0244

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