GENERAL INFO

Title: 000273398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4
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: -612.195499909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 -1.1191 1.1471 1.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9722 -77.1513 -77.3032 -2.6153 1.6328 9.5800

JOB |

Energies

Energy Value Units
SCF Done: -612.195517130 Eh
Zero-point correction 0.188624 Eh
Thermal correction to Energy 0.202890 Eh
Thermal correction to Enthalpy 0.203834 Eh
Thermal correction to Gibbs Free Energy 0.143409 Eh
Sum of electronic and zero-point Energies -612.006893 Eh
Sum of electronic and thermal Energies -611.992627 Eh
Sum of electronic and thermal Enthalpies -611.991683 Eh
Sum of electronic and thermal Free Energies -612.052108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0864 -1.6148 0.0042 1.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5447 -86.3166 -67.7163 0.5735 0.2839 -0.0312

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