GENERAL INFO

Title: 000233757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138517
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: -674.199411905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2279 -1.8591 0.4657 2.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4290 -85.5616 -90.6055 10.9851 0.1941 -0.4891

JOB |

Energies

Energy Value Units
SCF Done: -674.199377653 Eh
Zero-point correction 0.311431 Eh
Thermal correction to Energy 0.328717 Eh
Thermal correction to Enthalpy 0.329661 Eh
Thermal correction to Gibbs Free Energy 0.266681 Eh
Sum of electronic and zero-point Energies -673.887947 Eh
Sum of electronic and thermal Energies -673.870661 Eh
Sum of electronic and thermal Enthalpies -673.869716 Eh
Sum of electronic and thermal Free Energies -673.932697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2277 -1.8863 -0.3402 2.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2629 -85.5232 -90.6615 -10.8275 0.9301 0.1397

Report data Creative Commons License
This HTML file Creative Commons License