GENERAL INFO

Title: 000121530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -684.870931878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1524 -0.8945 -1.1101 1.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4668 -80.6337 -77.3603 -1.5284 -5.1911 0.0917

JOB |

Energies

Energy Value Units
SCF Done: -684.870928796 Eh
Zero-point correction 0.148988 Eh
Thermal correction to Energy 0.161653 Eh
Thermal correction to Enthalpy 0.162597 Eh
Thermal correction to Gibbs Free Energy 0.110248 Eh
Sum of electronic and zero-point Energies -684.721941 Eh
Sum of electronic and thermal Energies -684.709276 Eh
Sum of electronic and thermal Enthalpies -684.708332 Eh
Sum of electronic and thermal Free Energies -684.760681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -1.1385 -0.8712 1.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8075 -79.7848 -77.2330 -3.5562 -5.6332 1.1584

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