GENERAL INFO

Title: 000296334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186322
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: -595.703651413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3342 0.4935 0.1567 2.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1410 -85.7463 -83.4477 -0.6172 1.9908 -9.6190

JOB |

Energies

Energy Value Units
SCF Done: -595.703712025 Eh
Zero-point correction 0.257211 Eh
Thermal correction to Energy 0.271139 Eh
Thermal correction to Enthalpy 0.272083 Eh
Thermal correction to Gibbs Free Energy 0.216023 Eh
Sum of electronic and zero-point Energies -595.446501 Eh
Sum of electronic and thermal Energies -595.432573 Eh
Sum of electronic and thermal Enthalpies -595.431629 Eh
Sum of electronic and thermal Free Energies -595.487689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3063 0.5500 0.3102 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6598 -92.9306 -76.8783 0.0788 2.3356 4.8438

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