GENERAL INFO

Title: 000220766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.045424038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4211 -3.7964 1.7107 4.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3398 -67.3932 -72.9281 -2.6746 6.9473 6.2959

JOB |

Energies

Energy Value Units
SCF Done: -554.045426992 Eh
Zero-point correction 0.182749 Eh
Thermal correction to Energy 0.194640 Eh
Thermal correction to Enthalpy 0.195584 Eh
Thermal correction to Gibbs Free Energy 0.145052 Eh
Sum of electronic and zero-point Energies -553.862678 Eh
Sum of electronic and thermal Energies -553.850787 Eh
Sum of electronic and thermal Enthalpies -553.849843 Eh
Sum of electronic and thermal Free Energies -553.900375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1731 3.8000 1.8825 4.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7862 -67.6159 -73.4909 -1.4690 -6.3997 -6.5598

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