GENERAL INFO

Title: 000228138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO5
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: -854.297975782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1971 7.9363 -0.2947 7.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4713 -105.4566 -100.9627 -10.4899 5.9098 2.3891

JOB |

Energies

Energy Value Units
SCF Done: -854.298010110 Eh
Zero-point correction 0.183612 Eh
Thermal correction to Energy 0.198815 Eh
Thermal correction to Enthalpy 0.199759 Eh
Thermal correction to Gibbs Free Energy 0.141144 Eh
Sum of electronic and zero-point Energies -854.114398 Eh
Sum of electronic and thermal Energies -854.099195 Eh
Sum of electronic and thermal Enthalpies -854.098251 Eh
Sum of electronic and thermal Free Energies -854.156866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2656 7.8987 -0.8057 7.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0852 -108.5846 -100.8008 10.1993 4.0688 -0.4894

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