GENERAL INFO

Title: 000280716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176413
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: -560.929765630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1252 0.1430 -0.1740 1.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3259 -82.2020 -81.0233 1.8082 1.8981 0.6669

JOB |

Energies

Energy Value Units
SCF Done: -560.929820821 Eh
Zero-point correction 0.300954 Eh
Thermal correction to Energy 0.316190 Eh
Thermal correction to Enthalpy 0.317134 Eh
Thermal correction to Gibbs Free Energy 0.258919 Eh
Sum of electronic and zero-point Energies -560.628867 Eh
Sum of electronic and thermal Energies -560.613631 Eh
Sum of electronic and thermal Enthalpies -560.612686 Eh
Sum of electronic and thermal Free Energies -560.670901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 -0.1548 -0.1693 1.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3961 -82.3093 -80.8910 1.7060 -2.0741 -0.5820

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