GENERAL INFO

Title: 000020501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14807
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: -683.731404761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4806 8.5467 0.5129 8.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6192 -75.7990 -75.2715 -1.8393 -0.0941 -0.3612

JOB |

Energies

Energy Value Units
SCF Done: -683.731397144 Eh
Zero-point correction 0.128618 Eh
Thermal correction to Energy 0.140124 Eh
Thermal correction to Enthalpy 0.141068 Eh
Thermal correction to Gibbs Free Energy 0.090535 Eh
Sum of electronic and zero-point Energies -683.602779 Eh
Sum of electronic and thermal Energies -683.591273 Eh
Sum of electronic and thermal Enthalpies -683.590329 Eh
Sum of electronic and thermal Free Energies -683.640862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5316 -8.5590 -0.0110 8.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6055 -76.9193 -75.2298 1.7394 0.0105 0.0053

Report data Creative Commons License
This HTML file Creative Commons License