GENERAL INFO

Title: 000293681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO2
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: -713.417884853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1762 1.7057 -0.6481 2.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9676 -102.5285 -94.8425 -6.9555 0.1646 0.7693

JOB |

Energies

Energy Value Units
SCF Done: -713.417799329 Eh
Zero-point correction 0.341176 Eh
Thermal correction to Energy 0.358322 Eh
Thermal correction to Enthalpy 0.359266 Eh
Thermal correction to Gibbs Free Energy 0.295836 Eh
Sum of electronic and zero-point Energies -713.076623 Eh
Sum of electronic and thermal Energies -713.059478 Eh
Sum of electronic and thermal Enthalpies -713.058533 Eh
Sum of electronic and thermal Free Energies -713.121964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1796 -1.5562 -0.9495 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2035 -101.8117 -95.5409 -7.0863 -1.2183 -2.2794

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