GENERAL INFO

Title: 000276552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO2
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: -517.117270814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4015 -1.8577 0.3562 1.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3425 -63.8303 -67.2561 -6.3667 2.6943 -0.6040

JOB |

Energies

Energy Value Units
SCF Done: -517.117188399 Eh
Zero-point correction 0.202498 Eh
Thermal correction to Energy 0.212478 Eh
Thermal correction to Enthalpy 0.213422 Eh
Thermal correction to Gibbs Free Energy 0.167024 Eh
Sum of electronic and zero-point Energies -516.914690 Eh
Sum of electronic and thermal Energies -516.904711 Eh
Sum of electronic and thermal Enthalpies -516.903767 Eh
Sum of electronic and thermal Free Energies -516.950165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5746 1.8216 -0.3001 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6033 -62.5873 -67.0359 5.8138 -2.4003 -1.1038

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