GENERAL INFO

Title: 000141063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -734.025106679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0832 3.5293 -0.3511 3.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4954 -99.5487 -107.4416 11.6146 -2.2177 -1.6489

JOB |

Energies

Energy Value Units
SCF Done: -734.025127799 Eh
Zero-point correction 0.404627 Eh
Thermal correction to Energy 0.424670 Eh
Thermal correction to Enthalpy 0.425614 Eh
Thermal correction to Gibbs Free Energy 0.353897 Eh
Sum of electronic and zero-point Energies -733.620501 Eh
Sum of electronic and thermal Energies -733.600458 Eh
Sum of electronic and thermal Enthalpies -733.599514 Eh
Sum of electronic and thermal Free Energies -733.671231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9444 -2.2138 -0.4266 3.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5977 -91.1252 -107.1815 0.4906 0.7820 3.3301

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