GENERAL INFO

Title: 000258552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2
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: -674.142260400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7171 1.0880 -1.1365 3.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9501 -93.4746 -87.4335 -1.8201 -1.6651 -0.7847

JOB |

Energies

Energy Value Units
SCF Done: -674.142145602 Eh
Zero-point correction 0.317288 Eh
Thermal correction to Energy 0.331174 Eh
Thermal correction to Enthalpy 0.332118 Eh
Thermal correction to Gibbs Free Energy 0.276123 Eh
Sum of electronic and zero-point Energies -673.824858 Eh
Sum of electronic and thermal Energies -673.810972 Eh
Sum of electronic and thermal Enthalpies -673.810028 Eh
Sum of electronic and thermal Free Energies -673.866023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7011 -1.1751 -1.0867 3.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7960 -93.4428 -87.5237 -1.7819 1.7452 1.0598

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