GENERAL INFO

Title: 000068805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 29 N 1 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: -716.995291483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4045 2.2534 -0.0942 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1890 -107.1325 -100.4043 -14.5329 -2.5342 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -716.995301860 Eh
Zero-point correction 0.405605 Eh
Thermal correction to Energy 0.426623 Eh
Thermal correction to Enthalpy 0.427567 Eh
Thermal correction to Gibbs Free Energy 0.352773 Eh
Sum of electronic and zero-point Energies -716.589697 Eh
Sum of electronic and thermal Energies -716.568679 Eh
Sum of electronic and thermal Enthalpies -716.567735 Eh
Sum of electronic and thermal Free Energies -716.642529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3953 -2.2549 0.0996 2.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0613 -107.2348 -100.4672 -14.2421 3.7553 0.5999

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