GENERAL INFO

Title: 000010801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -574.160908314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4619 -1.0263 -1.6279 1.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2384 -61.6077 -68.9492 3.6541 0.3364 0.6332

JOB |

Energies

Energy Value Units
SCF Done: -574.160857359 Eh
Zero-point correction 0.185030 Eh
Thermal correction to Energy 0.197887 Eh
Thermal correction to Enthalpy 0.198831 Eh
Thermal correction to Gibbs Free Energy 0.143139 Eh
Sum of electronic and zero-point Energies -573.975828 Eh
Sum of electronic and thermal Energies -573.962970 Eh
Sum of electronic and thermal Enthalpies -573.962026 Eh
Sum of electronic and thermal Free Energies -574.017718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5858 1.1502 -1.5000 1.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9053 -61.6904 -69.1814 3.4740 -0.7963 -0.5698

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