GENERAL INFO

Title: 000154311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.244712451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6789 0.2034 2.0499 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0466 -81.4625 -91.6963 -1.9180 -10.8200 -0.0383

JOB |

Energies

Energy Value Units
SCF Done: -726.244704048 Eh
Zero-point correction 0.206898 Eh
Thermal correction to Energy 0.221108 Eh
Thermal correction to Enthalpy 0.222053 Eh
Thermal correction to Gibbs Free Energy 0.166661 Eh
Sum of electronic and zero-point Energies -726.037806 Eh
Sum of electronic and thermal Energies -726.023596 Eh
Sum of electronic and thermal Enthalpies -726.022651 Eh
Sum of electronic and thermal Free Energies -726.078043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6297 -0.1352 2.0711 2.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6223 -81.3304 -92.3962 -1.7980 10.5559 -0.4255

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