GENERAL INFO

Title: 000115166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1066.16367666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6435 -4.3135 -0.4771 5.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7641 -105.7733 -118.6309 -2.5904 5.6301 -0.2324

JOB |

Energies

Energy Value Units
SCF Done: -1066.16366809 Eh
Zero-point correction 0.253209 Eh
Thermal correction to Energy 0.272344 Eh
Thermal correction to Enthalpy 0.273289 Eh
Thermal correction to Gibbs Free Energy 0.204492 Eh
Sum of electronic and zero-point Energies -1065.910459 Eh
Sum of electronic and thermal Energies -1065.891324 Eh
Sum of electronic and thermal Enthalpies -1065.890379 Eh
Sum of electronic and thermal Free Energies -1065.959176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0341 3.6919 1.4850 5.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1871 -106.8736 -117.8372 3.5025 -4.8534 3.3596

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