GENERAL INFO

Title: 000010752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6401
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: -684.734538563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0878 2.7867 -0.0068 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4093 -87.7259 -80.9096 -1.8353 -0.2563 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -684.734543592 Eh
Zero-point correction 0.137295 Eh
Thermal correction to Energy 0.148283 Eh
Thermal correction to Enthalpy 0.149228 Eh
Thermal correction to Gibbs Free Energy 0.099331 Eh
Sum of electronic and zero-point Energies -684.597249 Eh
Sum of electronic and thermal Energies -684.586260 Eh
Sum of electronic and thermal Enthalpies -684.585316 Eh
Sum of electronic and thermal Free Energies -684.635212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0830 -2.7938 0.0044 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7219 -87.6834 -80.9158 -1.5288 0.0222 -0.0104

Report data Creative Commons License
This HTML file Creative Commons License