GENERAL INFO

Title: 000216717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28N2O2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.569078948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1758 1.2325 -1.8019 6.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
117.7419 -91.1303 -85.9973 0.5545 2.1839 1.7924

JOB |

Energies

Energy Value Units
SCF Done: -770.568938155 Eh
Zero-point correction 0.407921 Eh
Thermal correction to Energy 0.427346 Eh
Thermal correction to Enthalpy 0.428290 Eh
Thermal correction to Gibbs Free Energy 0.358568 Eh
Sum of electronic and zero-point Energies -770.161017 Eh
Sum of electronic and thermal Energies -770.141592 Eh
Sum of electronic and thermal Enthalpies -770.140648 Eh
Sum of electronic and thermal Free Energies -770.210370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1328 -0.1350 1.7178 5.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
116.5190 -90.3038 -87.0181 1.8460 -1.6332 2.7636

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