GENERAL INFO

Title: 000256598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162538
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: -562.206101979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6200 -3.9292 0.2423 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9019 -86.3480 -82.6331 22.3415 -1.4071 0.2736

JOB |

Energies

Energy Value Units
SCF Done: -562.206101717 Eh
Zero-point correction 0.324047 Eh
Thermal correction to Energy 0.340329 Eh
Thermal correction to Enthalpy 0.341273 Eh
Thermal correction to Gibbs Free Energy 0.278264 Eh
Sum of electronic and zero-point Energies -561.882054 Eh
Sum of electronic and thermal Energies -561.865773 Eh
Sum of electronic and thermal Enthalpies -561.864828 Eh
Sum of electronic and thermal Free Energies -561.927837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6524 -3.9309 0.0597 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4009 -86.8810 -82.6118 22.6586 -0.4013 -0.0162

Report data Creative Commons License
This HTML file Creative Commons License