GENERAL INFO

Title: 000015904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11099
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: -517.209482075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6281 0.2746 -0.3597 3.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0459 -75.9512 -63.9217 -4.3710 1.5896 1.5419

JOB |

Energies

Energy Value Units
SCF Done: -517.209424391 Eh
Zero-point correction 0.202277 Eh
Thermal correction to Energy 0.213050 Eh
Thermal correction to Enthalpy 0.213994 Eh
Thermal correction to Gibbs Free Energy 0.165339 Eh
Sum of electronic and zero-point Energies -517.007147 Eh
Sum of electronic and thermal Energies -516.996375 Eh
Sum of electronic and thermal Enthalpies -516.995430 Eh
Sum of electronic and thermal Free Energies -517.044086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6334 -0.2019 0.3532 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0201 -76.4192 -63.6730 4.1603 -1.2313 0.0692

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