GENERAL INFO

Title: 000226299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146768
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: -929.486884510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1885 0.3585 -0.2701 0.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1763 -105.1059 -99.3085 23.2555 -4.1900 5.0862

JOB |

Energies

Energy Value Units
SCF Done: -929.486871034 Eh
Zero-point correction 0.189468 Eh
Thermal correction to Energy 0.204143 Eh
Thermal correction to Enthalpy 0.205087 Eh
Thermal correction to Gibbs Free Energy 0.145321 Eh
Sum of electronic and zero-point Energies -929.297403 Eh
Sum of electronic and thermal Energies -929.282728 Eh
Sum of electronic and thermal Enthalpies -929.281784 Eh
Sum of electronic and thermal Free Energies -929.341550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1605 0.3802 0.2584 0.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4906 -102.2142 -99.0474 -20.7403 -3.6941 -4.6833

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