GENERAL INFO

Title: 000228367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO
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: -600.268591310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0334 0.0174 3.6804 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3197 -84.1908 -90.2761 1.5944 -11.1408 -5.7549

JOB |

Energies

Energy Value Units
SCF Done: -600.268567500 Eh
Zero-point correction 0.332734 Eh
Thermal correction to Energy 0.348697 Eh
Thermal correction to Enthalpy 0.349641 Eh
Thermal correction to Gibbs Free Energy 0.288004 Eh
Sum of electronic and zero-point Energies -599.935834 Eh
Sum of electronic and thermal Energies -599.919870 Eh
Sum of electronic and thermal Enthalpies -599.918926 Eh
Sum of electronic and thermal Free Energies -599.980563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 0.0405 -3.6804 3.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2872 -83.9850 -90.5784 -1.7543 11.0247 -5.8222

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