GENERAL INFO

Title: 000059835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -656.677975831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 3.0648 0.2383 3.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3395 -103.4321 -91.9741 -9.3088 -0.1512 1.3652

JOB |

Energies

Energy Value Units
SCF Done: -656.677973212 Eh
Zero-point correction 0.370448 Eh
Thermal correction to Energy 0.387123 Eh
Thermal correction to Enthalpy 0.388067 Eh
Thermal correction to Gibbs Free Energy 0.325107 Eh
Sum of electronic and zero-point Energies -656.307525 Eh
Sum of electronic and thermal Energies -656.290850 Eh
Sum of electronic and thermal Enthalpies -656.289906 Eh
Sum of electronic and thermal Free Energies -656.352866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1598 -2.9133 -0.9904 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9495 -104.2584 -91.7981 8.3177 2.6269 -1.3167

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