GENERAL INFO

Title: 000222996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O3
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: -648.817881269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7631 -0.9454 -0.0020 6.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2857 -91.4348 -71.8914 3.3593 -0.0107 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -648.817879928 Eh
Zero-point correction 0.160048 Eh
Thermal correction to Energy 0.170815 Eh
Thermal correction to Enthalpy 0.171759 Eh
Thermal correction to Gibbs Free Energy 0.122265 Eh
Sum of electronic and zero-point Energies -648.657832 Eh
Sum of electronic and thermal Energies -648.647065 Eh
Sum of electronic and thermal Enthalpies -648.646121 Eh
Sum of electronic and thermal Free Energies -648.695615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7686 -0.9050 0.0012 6.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4964 -91.5140 -71.8915 -3.2980 -0.0164 -0.0299

Report data Creative Commons License
This HTML file Creative Commons License