GENERAL INFO

Title: 000272749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3
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: -704.094773862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9438 -4.1390 1.8729 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5996 -89.4473 -85.5877 -13.8023 0.3799 -0.1917

JOB |

Energies

Energy Value Units
SCF Done: -704.094724772 Eh
Zero-point correction 0.175846 Eh
Thermal correction to Energy 0.188906 Eh
Thermal correction to Enthalpy 0.189850 Eh
Thermal correction to Gibbs Free Energy 0.134803 Eh
Sum of electronic and zero-point Energies -703.918879 Eh
Sum of electronic and thermal Energies -703.905819 Eh
Sum of electronic and thermal Enthalpies -703.904875 Eh
Sum of electronic and thermal Free Energies -703.959922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6679 4.6473 -0.7656 5.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4878 -91.0965 -85.8597 12.1982 2.9888 -1.8776

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