GENERAL INFO

Title: 000113778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 2 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: -807.934501050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0439 1.8560 -0.5106 1.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2158 -113.0636 -111.2166 0.1599 -1.5946 3.9630

JOB |

Energies

Energy Value Units
SCF Done: -807.934397012 Eh
Zero-point correction 0.387209 Eh
Thermal correction to Energy 0.405888 Eh
Thermal correction to Enthalpy 0.406832 Eh
Thermal correction to Gibbs Free Energy 0.338277 Eh
Sum of electronic and zero-point Energies -807.547188 Eh
Sum of electronic and thermal Energies -807.528509 Eh
Sum of electronic and thermal Enthalpies -807.527565 Eh
Sum of electronic and thermal Free Energies -807.596120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -1.2389 1.4738 1.9255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2962 -108.5914 -115.7460 1.3263 1.4015 2.3599

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