GENERAL INFO

Title: 000278364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.193562052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6881 4.3676 -0.6644 5.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8362 -96.5333 -96.0595 14.7502 0.9389 0.4231

JOB |

Energies

Energy Value Units
SCF Done: -712.193506628 Eh
Zero-point correction 0.312404 Eh
Thermal correction to Energy 0.332615 Eh
Thermal correction to Enthalpy 0.333560 Eh
Thermal correction to Gibbs Free Energy 0.261765 Eh
Sum of electronic and zero-point Energies -711.881102 Eh
Sum of electronic and thermal Energies -711.860891 Eh
Sum of electronic and thermal Enthalpies -711.859947 Eh
Sum of electronic and thermal Free Energies -711.931741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7120 -4.3629 2.5940 5.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7207 -102.0339 -97.0937 11.7922 -11.0783 3.4617

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