GENERAL INFO

Title: 000226622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143858
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: -560.961686173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4884 0.0147 -0.1381 2.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5667 -75.4179 -82.3747 2.1425 -2.4823 1.9058

JOB |

Energies

Energy Value Units
SCF Done: -560.961678603 Eh
Zero-point correction 0.305886 Eh
Thermal correction to Energy 0.319395 Eh
Thermal correction to Enthalpy 0.320339 Eh
Thermal correction to Gibbs Free Energy 0.265981 Eh
Sum of electronic and zero-point Energies -560.655792 Eh
Sum of electronic and thermal Energies -560.642284 Eh
Sum of electronic and thermal Enthalpies -560.641340 Eh
Sum of electronic and thermal Free Energies -560.695697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4827 -0.1163 -0.1789 2.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4458 -75.0234 -82.7228 0.8785 -2.8812 1.2039

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