GENERAL INFO

Title: 000075329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -683.689742147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3024 -1.6189 0.3977 5.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8144 -57.8760 -81.3476 -9.2141 0.4579 -0.8548

JOB |

Energies

Energy Value Units
SCF Done: -683.689757313 Eh
Zero-point correction 0.127464 Eh
Thermal correction to Energy 0.139299 Eh
Thermal correction to Enthalpy 0.140243 Eh
Thermal correction to Gibbs Free Energy 0.088402 Eh
Sum of electronic and zero-point Energies -683.562293 Eh
Sum of electronic and thermal Energies -683.550458 Eh
Sum of electronic and thermal Enthalpies -683.549514 Eh
Sum of electronic and thermal Free Energies -683.601355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9926 2.4228 -0.3148 5.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5602 -61.1754 -81.2088 11.0115 0.8235 2.3190

Report data Creative Commons License
This HTML file Creative Commons License