GENERAL INFO

Title: 000104150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 3
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: -711.299974969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4401 -2.3926 2.4918 3.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7701 -104.1277 -92.6573 1.2889 1.1299 -0.1171

JOB |

Energies

Energy Value Units
SCF Done: -711.299952759 Eh
Zero-point correction 0.308754 Eh
Thermal correction to Energy 0.327743 Eh
Thermal correction to Enthalpy 0.328687 Eh
Thermal correction to Gibbs Free Energy 0.257241 Eh
Sum of electronic and zero-point Energies -710.991198 Eh
Sum of electronic and thermal Energies -710.972210 Eh
Sum of electronic and thermal Enthalpies -710.971266 Eh
Sum of electronic and thermal Free Energies -711.042712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4767 -1.9460 2.8353 3.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9863 -104.1133 -93.4949 2.8215 0.9473 2.1016

Report data Creative Commons License
This HTML file Creative Commons License