GENERAL INFO

Title: 000004629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -614.180054370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3817 -5.1177 0.3824 15.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.7485 -81.7982 -72.2504 8.7130 -5.5651 2.2069

JOB |

Energies

Energy Value Units
SCF Done: -614.180053342 Eh
Zero-point correction 0.286992 Eh
Thermal correction to Energy 0.302945 Eh
Thermal correction to Enthalpy 0.303889 Eh
Thermal correction to Gibbs Free Energy 0.241304 Eh
Sum of electronic and zero-point Energies -613.893061 Eh
Sum of electronic and thermal Energies -613.877108 Eh
Sum of electronic and thermal Enthalpies -613.876164 Eh
Sum of electronic and thermal Free Energies -613.938750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8567 4.5180 0.2507 14.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0844 -82.7439 -72.2755 11.3363 5.5604 -2.2839

Report data Creative Commons License
This HTML file Creative Commons License