GENERAL INFO

Title: 000078069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53402
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: -574.162114234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8977 -1.0429 -1.8765 2.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9353 -57.9501 -71.2989 1.3515 3.3772 -3.5491

JOB |

Energies

Energy Value Units
SCF Done: -574.162117205 Eh
Zero-point correction 0.184687 Eh
Thermal correction to Energy 0.197529 Eh
Thermal correction to Enthalpy 0.198474 Eh
Thermal correction to Gibbs Free Energy 0.143425 Eh
Sum of electronic and zero-point Energies -573.977430 Eh
Sum of electronic and thermal Energies -573.964588 Eh
Sum of electronic and thermal Enthalpies -573.963644 Eh
Sum of electronic and thermal Free Energies -574.018692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8213 -1.1867 1.8251 2.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5803 -58.8204 -71.0104 -0.4972 3.3836 4.9554

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