GENERAL INFO

Title: 000085782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54036
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: -684.948658499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8744 -3.5664 -3.4875 5.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8209 -73.4082 -76.2025 0.5429 0.6396 4.8856

JOB |

Energies

Energy Value Units
SCF Done: -684.948663598 Eh
Zero-point correction 0.150691 Eh
Thermal correction to Energy 0.163044 Eh
Thermal correction to Enthalpy 0.163988 Eh
Thermal correction to Gibbs Free Energy 0.111402 Eh
Sum of electronic and zero-point Energies -684.797972 Eh
Sum of electronic and thermal Energies -684.785619 Eh
Sum of electronic and thermal Enthalpies -684.784675 Eh
Sum of electronic and thermal Free Energies -684.837262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1613 -5.1765 0.5009 5.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0893 -69.6120 -79.8308 -1.9460 0.0230 -0.0164

Report data Creative Commons License
This HTML file Creative Commons License