GENERAL INFO

Title: 000198259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -686.113806169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6991 -1.6729 0.4831 4.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3689 -72.9733 -84.3336 0.7364 12.0515 4.4018

JOB |

Energies

Energy Value Units
SCF Done: -686.113776513 Eh
Zero-point correction 0.171353 Eh
Thermal correction to Energy 0.185043 Eh
Thermal correction to Enthalpy 0.185987 Eh
Thermal correction to Gibbs Free Energy 0.129785 Eh
Sum of electronic and zero-point Energies -685.942423 Eh
Sum of electronic and thermal Energies -685.928734 Eh
Sum of electronic and thermal Enthalpies -685.927790 Eh
Sum of electronic and thermal Free Energies -685.983992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8797 0.6399 1.1206 4.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8552 -69.9140 -84.6000 3.4325 -11.8681 -2.8704

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