GENERAL INFO

Title: 000246831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151403
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: -561.003840127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9462 3.6099 -0.6754 4.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9576 -88.0370 -80.2144 0.6274 -0.5692 0.5887

JOB |

Energies

Energy Value Units
SCF Done: -561.003845071 Eh
Zero-point correction 0.304457 Eh
Thermal correction to Energy 0.319122 Eh
Thermal correction to Enthalpy 0.320066 Eh
Thermal correction to Gibbs Free Energy 0.261602 Eh
Sum of electronic and zero-point Energies -560.699388 Eh
Sum of electronic and thermal Energies -560.684723 Eh
Sum of electronic and thermal Enthalpies -560.683779 Eh
Sum of electronic and thermal Free Energies -560.742243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9243 -3.6345 0.6025 4.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7198 -88.2569 -80.1793 -0.9022 0.6146 0.4005

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