GENERAL INFO

Title: 000222997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
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: -779.282009747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0729 -0.4022 1.1011 5.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2642 -97.5893 -92.3079 5.9134 -5.7014 -1.2416

JOB |

Energies

Energy Value Units
SCF Done: -779.282009844 Eh
Zero-point correction 0.181754 Eh
Thermal correction to Energy 0.195513 Eh
Thermal correction to Enthalpy 0.196457 Eh
Thermal correction to Gibbs Free Energy 0.138107 Eh
Sum of electronic and zero-point Energies -779.100256 Eh
Sum of electronic and thermal Energies -779.086497 Eh
Sum of electronic and thermal Enthalpies -779.085553 Eh
Sum of electronic and thermal Free Energies -779.143903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1098 0.2571 -0.9657 5.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4786 -97.9143 -92.7201 -6.2524 5.8232 -0.9330

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