GENERAL INFO

Title: 000007428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4423
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: -684.954971332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1522 1.6415 0.0349 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0414 -71.6911 -76.8303 11.2949 0.3825 0.2338

JOB |

Energies

Energy Value Units
SCF Done: -684.954964209 Eh
Zero-point correction 0.150718 Eh
Thermal correction to Energy 0.163487 Eh
Thermal correction to Enthalpy 0.164431 Eh
Thermal correction to Gibbs Free Energy 0.111788 Eh
Sum of electronic and zero-point Energies -684.804247 Eh
Sum of electronic and thermal Energies -684.791478 Eh
Sum of electronic and thermal Enthalpies -684.790533 Eh
Sum of electronic and thermal Free Energies -684.843176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1892 -1.6152 -0.0064 2.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4769 -72.1845 -76.8382 -11.0648 -0.0332 0.0458

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