GENERAL INFO

Title: 000147389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78066
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: -574.150763408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7612 -0.4181 -2.6505 2.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6609 -64.0586 -67.5428 -5.9991 -0.8913 0.8132

JOB |

Energies

Energy Value Units
SCF Done: -574.150757466 Eh
Zero-point correction 0.188431 Eh
Thermal correction to Energy 0.199464 Eh
Thermal correction to Enthalpy 0.200408 Eh
Thermal correction to Gibbs Free Energy 0.151445 Eh
Sum of electronic and zero-point Energies -573.962326 Eh
Sum of electronic and thermal Energies -573.951294 Eh
Sum of electronic and thermal Enthalpies -573.950350 Eh
Sum of electronic and thermal Free Energies -573.999313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8465 -0.2461 -2.6462 2.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9217 -63.9262 -67.4297 -5.8218 -1.2349 1.3484

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