GENERAL INFO

Title: 000226049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO
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: -562.185276994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4564 2.1536 -0.5182 4.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2153 -82.4636 -81.5856 13.5199 -2.2486 2.5114

JOB |

Energies

Energy Value Units
SCF Done: -562.185166555 Eh
Zero-point correction 0.323097 Eh
Thermal correction to Energy 0.340485 Eh
Thermal correction to Enthalpy 0.341429 Eh
Thermal correction to Gibbs Free Energy 0.272829 Eh
Sum of electronic and zero-point Energies -561.862070 Eh
Sum of electronic and thermal Energies -561.844682 Eh
Sum of electronic and thermal Enthalpies -561.843737 Eh
Sum of electronic and thermal Free Energies -561.912338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4410 1.3244 1.8141 4.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9086 -79.7070 -84.6943 -9.1955 -11.0350 -1.0240

Report data Creative Commons License
This HTML file Creative Commons License