GENERAL INFO

Title: 000012328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12847
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: -574.156838962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7810 0.1168 -0.0151 0.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3930 -76.3903 -63.2206 8.7220 -0.0053 0.2488

JOB |

Energies

Energy Value Units
SCF Done: -574.156839680 Eh
Zero-point correction 0.184911 Eh
Thermal correction to Energy 0.197221 Eh
Thermal correction to Enthalpy 0.198166 Eh
Thermal correction to Gibbs Free Energy 0.144127 Eh
Sum of electronic and zero-point Energies -573.971928 Eh
Sum of electronic and thermal Energies -573.959618 Eh
Sum of electronic and thermal Enthalpies -573.958674 Eh
Sum of electronic and thermal Free Energies -574.012713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 -0.1109 0.0197 0.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2966 -76.5286 -63.2177 -8.5250 -0.0260 0.0077

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