GENERAL INFO

Title: 000015522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11740
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: -612.229245239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -1.1016 -0.0099 1.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2440 -70.3285 -80.0704 0.1097 -3.2239 0.0611

JOB |

Energies

Energy Value Units
SCF Done: -612.229244980 Eh
Zero-point correction 0.194391 Eh
Thermal correction to Energy 0.205940 Eh
Thermal correction to Enthalpy 0.206884 Eh
Thermal correction to Gibbs Free Energy 0.155854 Eh
Sum of electronic and zero-point Energies -612.034854 Eh
Sum of electronic and thermal Energies -612.023305 Eh
Sum of electronic and thermal Enthalpies -612.022361 Eh
Sum of electronic and thermal Free Energies -612.073391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 1.1017 -0.0013 1.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1413 -70.2983 -80.1725 0.0028 2.8746 -0.0127

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