GENERAL INFO

Title: 000239813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3
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: -591.089921286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1363 -2.5017 -1.1904 2.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2890 -69.3419 -71.0020 3.5951 3.1293 -6.1882

JOB |

Energies

Energy Value Units
SCF Done: -591.089919497 Eh
Zero-point correction 0.181040 Eh
Thermal correction to Energy 0.193234 Eh
Thermal correction to Enthalpy 0.194178 Eh
Thermal correction to Gibbs Free Energy 0.140233 Eh
Sum of electronic and zero-point Energies -590.908879 Eh
Sum of electronic and thermal Energies -590.896686 Eh
Sum of electronic and thermal Enthalpies -590.895742 Eh
Sum of electronic and thermal Free Energies -590.949686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2223 -2.7227 -0.2435 2.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3598 -73.0466 -66.7831 4.4797 1.9381 -5.1115

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