GENERAL INFO

Title: 000167533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 O 2
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: -691.360206755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8005 -0.5286 0.0095 0.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1758 -105.3713 -90.2756 8.8039 -0.1303 0.1717

JOB |

Energies

Energy Value Units
SCF Done: -691.360203942 Eh
Zero-point correction 0.319328 Eh
Thermal correction to Energy 0.338340 Eh
Thermal correction to Enthalpy 0.339284 Eh
Thermal correction to Gibbs Free Energy 0.269462 Eh
Sum of electronic and zero-point Energies -691.040876 Eh
Sum of electronic and thermal Energies -691.021864 Eh
Sum of electronic and thermal Enthalpies -691.020920 Eh
Sum of electronic and thermal Free Energies -691.090742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7966 -0.5345 0.0036 0.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2885 -105.5088 -90.2736 8.8155 -0.0290 -0.0008

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