GENERAL INFO

Title: 000087236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 2
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: -517.163061970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5847 -2.7402 0.0056 6.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5781 -68.7244 -63.7882 -10.2608 0.0342 0.0973

JOB |

Energies

Energy Value Units
SCF Done: -517.163063058 Eh
Zero-point correction 0.197524 Eh
Thermal correction to Energy 0.210878 Eh
Thermal correction to Enthalpy 0.211822 Eh
Thermal correction to Gibbs Free Energy 0.154701 Eh
Sum of electronic and zero-point Energies -516.965540 Eh
Sum of electronic and thermal Energies -516.952185 Eh
Sum of electronic and thermal Enthalpies -516.951241 Eh
Sum of electronic and thermal Free Energies -517.008362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5586 -2.7926 0.0254 6.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2567 -68.9635 -63.7882 11.2393 -0.1405 -0.0267

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