GENERAL INFO

Title: 000193721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 5 O 3
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: -1047.80820825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2731 5.9192 -1.6770 6.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3642 -138.2308 -143.9815 9.0363 -6.4847 -7.4052

JOB |

Energies

Energy Value Units
SCF Done: -1047.80823400 Eh
Zero-point correction 0.413932 Eh
Thermal correction to Energy 0.440161 Eh
Thermal correction to Enthalpy 0.441105 Eh
Thermal correction to Gibbs Free Energy 0.356305 Eh
Sum of electronic and zero-point Energies -1047.394302 Eh
Sum of electronic and thermal Energies -1047.368073 Eh
Sum of electronic and thermal Enthalpies -1047.367129 Eh
Sum of electronic and thermal Free Energies -1047.451929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5313 -5.8093 -1.5317 6.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8371 -137.4265 -144.1804 7.2999 7.5543 7.2499

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