GENERAL INFO

Title: 000203374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 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: -679.876495383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0341 1.8938 0.2314 2.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0360 -108.4388 -101.0133 -1.1085 0.1893 1.1825

JOB |

Energies

Energy Value Units
SCF Done: -679.876549823 Eh
Zero-point correction 0.405429 Eh
Thermal correction to Energy 0.425960 Eh
Thermal correction to Enthalpy 0.426904 Eh
Thermal correction to Gibbs Free Energy 0.358407 Eh
Sum of electronic and zero-point Energies -679.471121 Eh
Sum of electronic and thermal Energies -679.450590 Eh
Sum of electronic and thermal Enthalpies -679.449646 Eh
Sum of electronic and thermal Free Energies -679.518143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 -1.8508 -0.5225 2.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9428 -106.5919 -102.9252 -0.7727 -0.5190 -3.4959

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