GENERAL INFO

Title: 000083395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.576697979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2138 0.6959 0.6120 0.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8102 -72.4687 -81.4742 5.6469 3.2379 -6.1463

JOB |

Energies

Energy Value Units
SCF Done: -558.576706495 Eh
Zero-point correction 0.257439 Eh
Thermal correction to Energy 0.271018 Eh
Thermal correction to Enthalpy 0.271962 Eh
Thermal correction to Gibbs Free Energy 0.216760 Eh
Sum of electronic and zero-point Energies -558.319267 Eh
Sum of electronic and thermal Energies -558.305689 Eh
Sum of electronic and thermal Enthalpies -558.304745 Eh
Sum of electronic and thermal Free Energies -558.359947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2235 0.6807 0.6253 0.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9253 -72.0678 -81.7354 5.2678 3.3842 -5.9439

Report data Creative Commons License
This HTML file Creative Commons License