GENERAL INFO

Title: 000257741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -515.957338194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9853 3.4417 -3.5629 6.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5759 -64.2628 -67.3059 -5.6315 6.8834 0.3183

JOB |

Energies

Energy Value Units
SCF Done: -515.957320908 Eh
Zero-point correction 0.175716 Eh
Thermal correction to Energy 0.187016 Eh
Thermal correction to Enthalpy 0.187960 Eh
Thermal correction to Gibbs Free Energy 0.137631 Eh
Sum of electronic and zero-point Energies -515.781605 Eh
Sum of electronic and thermal Energies -515.770305 Eh
Sum of electronic and thermal Enthalpies -515.769361 Eh
Sum of electronic and thermal Free Energies -515.819690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0498 4.8145 0.9162 6.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5065 -65.4762 -65.7559 9.5268 1.9926 -0.9708

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