GENERAL INFO

Title: 000126843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 4 O 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: -1182.06844668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0584 -1.6297 0.7869 7.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9076 -167.3581 -137.8990 6.2976 -16.0650 6.6831

JOB |

Energies

Energy Value Units
SCF Done: -1182.06835378 Eh
Zero-point correction 0.436834 Eh
Thermal correction to Energy 0.464369 Eh
Thermal correction to Enthalpy 0.465313 Eh
Thermal correction to Gibbs Free Energy 0.374961 Eh
Sum of electronic and zero-point Energies -1181.631519 Eh
Sum of electronic and thermal Energies -1181.603985 Eh
Sum of electronic and thermal Enthalpies -1181.603041 Eh
Sum of electronic and thermal Free Energies -1181.693393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7676 2.6198 0.6512 7.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3250 -165.4217 -138.0028 9.7028 16.8221 -3.7180

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