GENERAL INFO

Title: 000208729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121879
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: -734.002394895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7299 1.6828 2.8097 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5518 -113.3734 -108.6030 2.6781 1.2463 -4.0025

JOB |

Energies

Energy Value Units
SCF Done: -734.002422859 Eh
Zero-point correction 0.402006 Eh
Thermal correction to Energy 0.421870 Eh
Thermal correction to Enthalpy 0.422815 Eh
Thermal correction to Gibbs Free Energy 0.354767 Eh
Sum of electronic and zero-point Energies -733.600416 Eh
Sum of electronic and thermal Energies -733.580552 Eh
Sum of electronic and thermal Enthalpies -733.579608 Eh
Sum of electronic and thermal Free Energies -733.647656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5963 -1.7972 2.8180 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3214 -113.7123 -108.5928 2.1143 -0.8357 4.0391

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