GENERAL INFO

Title: 000257733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO6
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: -929.567260179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3012 1.4751 1.1461 1.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -91.6325 -106.2087 -22.6268 -13.4410 1.9349

JOB |

Energies

Energy Value Units
SCF Done: -929.567287223 Eh
Zero-point correction 0.188046 Eh
Thermal correction to Energy 0.204941 Eh
Thermal correction to Enthalpy 0.205885 Eh
Thermal correction to Gibbs Free Energy 0.140953 Eh
Sum of electronic and zero-point Energies -929.379242 Eh
Sum of electronic and thermal Energies -929.362347 Eh
Sum of electronic and thermal Enthalpies -929.361402 Eh
Sum of electronic and thermal Free Energies -929.426334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2949 1.8030 0.4926 1.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8942 -92.9255 -105.0482 -26.3754 -2.8493 -2.6292

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