GENERAL INFO

Title: 000296335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.703417672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1931 0.5016 0.5120 2.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2461 -81.0029 -87.8452 0.1187 -3.9810 -8.5163

JOB |

Energies

Energy Value Units
SCF Done: -595.703417936 Eh
Zero-point correction 0.256905 Eh
Thermal correction to Energy 0.270921 Eh
Thermal correction to Enthalpy 0.271866 Eh
Thermal correction to Gibbs Free Energy 0.215233 Eh
Sum of electronic and zero-point Energies -595.446512 Eh
Sum of electronic and thermal Energies -595.432496 Eh
Sum of electronic and thermal Enthalpies -595.431552 Eh
Sum of electronic and thermal Free Energies -595.488185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1751 -0.7607 0.1227 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7427 -92.5871 -76.6960 2.5187 3.4521 -3.9807

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