GENERAL INFO

Title: 000033537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 5
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: -687.356191889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3802 5.5053 -2.4532 6.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2918 -81.3033 -78.3411 -9.9980 0.5628 -1.7096

JOB |

Energies

Energy Value Units
SCF Done: -687.356191967 Eh
Zero-point correction 0.193723 Eh
Thermal correction to Energy 0.207681 Eh
Thermal correction to Enthalpy 0.208625 Eh
Thermal correction to Gibbs Free Energy 0.154120 Eh
Sum of electronic and zero-point Energies -687.162469 Eh
Sum of electronic and thermal Energies -687.148511 Eh
Sum of electronic and thermal Enthalpies -687.147567 Eh
Sum of electronic and thermal Free Energies -687.202072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3169 5.5401 -2.4351 6.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2430 -82.4085 -78.4641 -10.2692 0.5542 -1.3296

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