GENERAL INFO

Title: 000095989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -612.190075246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0245 1.6055 2.5113 2.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0903 -63.2329 -75.0953 -1.1479 1.5016 -6.1841

JOB |

Energies

Energy Value Units
SCF Done: -612.190065780 Eh
Zero-point correction 0.187325 Eh
Thermal correction to Energy 0.202035 Eh
Thermal correction to Enthalpy 0.202979 Eh
Thermal correction to Gibbs Free Energy 0.143105 Eh
Sum of electronic and zero-point Energies -612.002740 Eh
Sum of electronic and thermal Energies -611.988031 Eh
Sum of electronic and thermal Enthalpies -611.987087 Eh
Sum of electronic and thermal Free Energies -612.046961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4837 -1.6301 -2.4480 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5088 -64.2756 -74.6505 0.4272 -3.4089 -5.8300

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