GENERAL INFO

Title: 000181620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 O 4
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: -684.721040416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5977 1.6587 0.2913 3.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4675 -82.8338 -81.0186 -3.0167 1.4573 0.2853

JOB |

Energies

Energy Value Units
SCF Done: -684.721041185 Eh
Zero-point correction 0.137895 Eh
Thermal correction to Energy 0.148802 Eh
Thermal correction to Enthalpy 0.149747 Eh
Thermal correction to Gibbs Free Energy 0.099607 Eh
Sum of electronic and zero-point Energies -684.583146 Eh
Sum of electronic and thermal Energies -684.572239 Eh
Sum of electronic and thermal Enthalpies -684.571295 Eh
Sum of electronic and thermal Free Energies -684.621434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6094 -1.6228 0.3430 3.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7985 -82.8288 -81.0954 -2.9980 -1.2548 -0.3381

Report data Creative Commons License
This HTML file Creative Commons License