GENERAL INFO

Title: 000162876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 8
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: -1028.05958874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5787 3.3832 1.2340 5.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2823 -139.4230 -107.5859 -3.2307 3.4266 -1.7427

JOB |

Energies

Energy Value Units
SCF Done: -1028.05950913 Eh
Zero-point correction 0.247987 Eh
Thermal correction to Energy 0.266220 Eh
Thermal correction to Enthalpy 0.267164 Eh
Thermal correction to Gibbs Free Energy 0.200916 Eh
Sum of electronic and zero-point Energies -1027.811523 Eh
Sum of electronic and thermal Energies -1027.793289 Eh
Sum of electronic and thermal Enthalpies -1027.792345 Eh
Sum of electronic and thermal Free Energies -1027.858593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2989 3.5209 -1.7456 5.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2746 -138.3607 -108.5994 7.3988 1.7412 4.7534

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