GENERAL INFO

Title: 000274662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO
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: -560.988774216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9911 -2.2105 -2.3763 3.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2441 -83.3825 -73.0598 5.2286 5.3576 1.1130

JOB |

Energies

Energy Value Units
SCF Done: -560.988749484 Eh
Zero-point correction 0.300414 Eh
Thermal correction to Energy 0.317289 Eh
Thermal correction to Enthalpy 0.318234 Eh
Thermal correction to Gibbs Free Energy 0.254168 Eh
Sum of electronic and zero-point Energies -560.688336 Eh
Sum of electronic and thermal Energies -560.671460 Eh
Sum of electronic and thermal Enthalpies -560.670516 Eh
Sum of electronic and thermal Free Energies -560.734581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8389 -2.2837 2.4290 3.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7517 -83.9211 -73.4820 -5.5519 5.9510 -0.6085

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