GENERAL INFO

Title: 000224981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130546
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: -591.114382698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2906 -2.1659 -1.4557 4.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9835 -85.1922 -67.5392 -0.1574 -0.0391 -3.7109

JOB |

Energies

Energy Value Units
SCF Done: -591.114409982 Eh
Zero-point correction 0.184373 Eh
Thermal correction to Energy 0.194969 Eh
Thermal correction to Enthalpy 0.195914 Eh
Thermal correction to Gibbs Free Energy 0.148403 Eh
Sum of electronic and zero-point Energies -590.930037 Eh
Sum of electronic and thermal Energies -590.919441 Eh
Sum of electronic and thermal Enthalpies -590.918496 Eh
Sum of electronic and thermal Free Energies -590.966007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3884 -2.0849 1.3452 4.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2876 -84.7600 -67.5385 0.4984 0.2480 4.0095

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