GENERAL INFO

Title: 000198592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -610.994776213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4968 -1.8010 0.5059 1.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8673 -86.3897 -67.8808 14.4438 -1.1831 1.2383

JOB |

Energies

Energy Value Units
SCF Done: -610.994753906 Eh
Zero-point correction 0.168201 Eh
Thermal correction to Energy 0.180173 Eh
Thermal correction to Enthalpy 0.181117 Eh
Thermal correction to Gibbs Free Energy 0.130225 Eh
Sum of electronic and zero-point Energies -610.826553 Eh
Sum of electronic and thermal Energies -610.814581 Eh
Sum of electronic and thermal Enthalpies -610.813637 Eh
Sum of electronic and thermal Free Energies -610.864529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5053 -1.8558 0.2150 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9204 -87.0880 -67.8352 14.3294 1.2314 -1.2403

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