GENERAL INFO

Title: 000043154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29459
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: -684.920901679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3274 1.1757 -0.2167 2.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5121 -72.1523 -77.0571 5.2357 0.8368 -8.1458

JOB |

Energies

Energy Value Units
SCF Done: -684.920892246 Eh
Zero-point correction 0.152248 Eh
Thermal correction to Energy 0.163392 Eh
Thermal correction to Enthalpy 0.164337 Eh
Thermal correction to Gibbs Free Energy 0.113649 Eh
Sum of electronic and zero-point Energies -684.768644 Eh
Sum of electronic and thermal Energies -684.757500 Eh
Sum of electronic and thermal Enthalpies -684.756556 Eh
Sum of electronic and thermal Free Energies -684.807244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3416 -1.1643 -0.0798 2.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5388 -71.3258 -77.9833 5.0737 -1.0039 7.9999

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