GENERAL INFO

Title: 000206853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O6
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: -874.206470863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0628 0.3480 0.0099 6.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0527 -98.0321 -97.8694 -28.8310 0.4385 0.0644

JOB |

Energies

Energy Value Units
SCF Done: -874.206432512 Eh
Zero-point correction 0.170654 Eh
Thermal correction to Energy 0.185103 Eh
Thermal correction to Enthalpy 0.186048 Eh
Thermal correction to Gibbs Free Energy 0.129996 Eh
Sum of electronic and zero-point Energies -874.035778 Eh
Sum of electronic and thermal Energies -874.021329 Eh
Sum of electronic and thermal Enthalpies -874.020385 Eh
Sum of electronic and thermal Free Energies -874.076436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0716 0.0928 0.0023 6.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0321 -102.2352 -97.8660 28.7950 -0.0085 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License