GENERAL INFO

Title: 000274545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO
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: -600.127297871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1713 -0.3119 -1.7569 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9517 -89.8612 -88.2214 -3.5736 -5.7768 -7.7451

JOB |

Energies

Energy Value Units
SCF Done: -600.127205103 Eh
Zero-point correction 0.325454 Eh
Thermal correction to Energy 0.343076 Eh
Thermal correction to Enthalpy 0.344020 Eh
Thermal correction to Gibbs Free Energy 0.280133 Eh
Sum of electronic and zero-point Energies -599.801752 Eh
Sum of electronic and thermal Energies -599.784129 Eh
Sum of electronic and thermal Enthalpies -599.783185 Eh
Sum of electronic and thermal Free Energies -599.847072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 -0.8338 1.8668 2.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0707 -93.2537 -88.5445 1.3900 -1.1857 9.8641

Report data Creative Commons License
This HTML file Creative Commons License