GENERAL INFO

Title: 000272308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.962361939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0963 4.6139 -0.3854 5.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6483 -94.9473 -93.0824 4.3981 -5.0190 3.3146

JOB |

Energies

Energy Value Units
SCF Done: -672.962402000 Eh
Zero-point correction 0.289329 Eh
Thermal correction to Energy 0.305569 Eh
Thermal correction to Enthalpy 0.306513 Eh
Thermal correction to Gibbs Free Energy 0.244916 Eh
Sum of electronic and zero-point Energies -672.673073 Eh
Sum of electronic and thermal Energies -672.656833 Eh
Sum of electronic and thermal Enthalpies -672.655889 Eh
Sum of electronic and thermal Free Energies -672.717486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0981 -4.5840 -0.6465 5.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7636 -96.4847 -92.0551 -4.7729 3.2467 2.5397

Report data Creative Commons License
This HTML file Creative Commons License