GENERAL INFO

Title: 000218418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O2
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: -844.837199463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8135 1.3468 -0.4925 2.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8308 -126.2326 -117.1893 -3.3183 3.7233 6.8522

JOB |

Energies

Energy Value Units
SCF Done: -844.837048295 Eh
Zero-point correction 0.368247 Eh
Thermal correction to Energy 0.388028 Eh
Thermal correction to Enthalpy 0.388972 Eh
Thermal correction to Gibbs Free Energy 0.317110 Eh
Sum of electronic and zero-point Energies -844.468802 Eh
Sum of electronic and thermal Energies -844.449021 Eh
Sum of electronic and thermal Enthalpies -844.448076 Eh
Sum of electronic and thermal Free Energies -844.519938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8126 0.0600 -1.4333 2.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0364 -113.5506 -129.2748 -1.8153 -3.6734 -0.2690

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