GENERAL INFO

Title: 000019829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15279
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: -684.945931049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5945 1.5958 1.2050 2.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7077 -63.1096 -76.5315 5.9515 3.7128 -1.4851

JOB |

Energies

Energy Value Units
SCF Done: -684.945958692 Eh
Zero-point correction 0.150661 Eh
Thermal correction to Energy 0.163370 Eh
Thermal correction to Enthalpy 0.164314 Eh
Thermal correction to Gibbs Free Energy 0.111331 Eh
Sum of electronic and zero-point Energies -684.795297 Eh
Sum of electronic and thermal Energies -684.782589 Eh
Sum of electronic and thermal Enthalpies -684.781645 Eh
Sum of electronic and thermal Free Energies -684.834628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5963 1.7196 1.0186 2.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6376 -62.3386 -77.1378 5.5514 3.2186 -2.2540

Report data Creative Commons License
This HTML file Creative Commons License