GENERAL INFO

Title: 000284059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N7O2
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: -1079.60570039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5274 -2.2645 -2.6289 8.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3947 -142.8927 -148.2649 8.4196 8.8062 -9.9677

JOB |

Energies

Energy Value Units
SCF Done: -1079.60562232 Eh
Zero-point correction 0.375998 Eh
Thermal correction to Energy 0.399506 Eh
Thermal correction to Enthalpy 0.400450 Eh
Thermal correction to Gibbs Free Energy 0.319274 Eh
Sum of electronic and zero-point Energies -1079.229625 Eh
Sum of electronic and thermal Energies -1079.206117 Eh
Sum of electronic and thermal Enthalpies -1079.205173 Eh
Sum of electronic and thermal Free Energies -1079.286348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2778 3.9117 -0.6616 8.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6841 -157.1843 -135.4860 11.7804 0.9785 2.8492

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