GENERAL INFO

Title: 000092683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 N 5
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: -824.640534413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 3.4693 0.8403 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3262 -121.5454 -117.9732 0.0728 6.7145 -1.9674

JOB |

Energies

Energy Value Units
SCF Done: -824.640531199 Eh
Zero-point correction 0.441890 Eh
Thermal correction to Energy 0.466903 Eh
Thermal correction to Enthalpy 0.467848 Eh
Thermal correction to Gibbs Free Energy 0.381359 Eh
Sum of electronic and zero-point Energies -824.198641 Eh
Sum of electronic and thermal Energies -824.173628 Eh
Sum of electronic and thermal Enthalpies -824.172684 Eh
Sum of electronic and thermal Free Energies -824.259172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 3.4585 0.8835 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3056 -121.7293 -118.0594 -0.0254 6.6625 -2.0747

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