GENERAL INFO

Title: 000126675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -616.621603802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1324 -1.3061 -1.6542 5.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5793 -38.9262 -84.5797 -4.0131 4.7482 1.0767

JOB |

Energies

Energy Value Units
SCF Done: -616.621592151 Eh
Zero-point correction 0.329186 Eh
Thermal correction to Energy 0.347952 Eh
Thermal correction to Enthalpy 0.348896 Eh
Thermal correction to Gibbs Free Energy 0.280845 Eh
Sum of electronic and zero-point Energies -616.292406 Eh
Sum of electronic and thermal Energies -616.273640 Eh
Sum of electronic and thermal Enthalpies -616.272696 Eh
Sum of electronic and thermal Free Energies -616.340748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6641 0.0442 -1.3877 5.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3606 -38.0134 -85.0395 0.1914 3.2302 -0.0101

Report data Creative Commons License
This HTML file Creative Commons License