GENERAL INFO

Title: 000287010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185156
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: -595.658434653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7735 1.5360 0.2074 5.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6545 -81.2921 -82.1212 3.7718 1.4136 0.9136

JOB |

Energies

Energy Value Units
SCF Done: -595.658417005 Eh
Zero-point correction 0.253036 Eh
Thermal correction to Energy 0.269393 Eh
Thermal correction to Enthalpy 0.270337 Eh
Thermal correction to Gibbs Free Energy 0.207697 Eh
Sum of electronic and zero-point Energies -595.405381 Eh
Sum of electronic and thermal Energies -595.389024 Eh
Sum of electronic and thermal Enthalpies -595.388080 Eh
Sum of electronic and thermal Free Energies -595.450720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7587 1.6028 -0.0704 5.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8886 -81.4521 -82.1695 -3.8469 1.1802 -1.0030

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