GENERAL INFO

Title: 000290380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O5
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: -723.005774014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5031 4.5700 -0.0113 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1795 -75.6818 -84.1862 -0.7939 -0.0628 0.0742

JOB |

Energies

Energy Value Units
SCF Done: -723.005778433 Eh
Zero-point correction 0.156160 Eh
Thermal correction to Energy 0.169443 Eh
Thermal correction to Enthalpy 0.170388 Eh
Thermal correction to Gibbs Free Energy 0.116022 Eh
Sum of electronic and zero-point Energies -722.849619 Eh
Sum of electronic and thermal Energies -722.836335 Eh
Sum of electronic and thermal Enthalpies -722.835391 Eh
Sum of electronic and thermal Free Energies -722.889756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5595 4.5386 0.0056 5.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1944 -75.9507 -84.1868 -0.8659 -0.0075 0.0177

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