GENERAL INFO

Title: 000293656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190374
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: -560.977401292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4839 0.7057 -1.1336 1.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5838 -81.6138 -83.3492 -2.0001 3.1401 -1.3202

JOB |

Energies

Energy Value Units
SCF Done: -560.977354310 Eh
Zero-point correction 0.301066 Eh
Thermal correction to Energy 0.316580 Eh
Thermal correction to Enthalpy 0.317524 Eh
Thermal correction to Gibbs Free Energy 0.257838 Eh
Sum of electronic and zero-point Energies -560.676288 Eh
Sum of electronic and thermal Energies -560.660775 Eh
Sum of electronic and thermal Enthalpies -560.659830 Eh
Sum of electronic and thermal Free Energies -560.719516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4543 -1.0828 0.8353 1.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6961 -80.9779 -83.8320 3.0162 -2.4827 -0.4658

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