GENERAL INFO

Title: 000227537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32N6O2
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: -1182.51574209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0153 0.4917 1.1680 3.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3547 -137.8156 -154.0422 5.1930 -0.7140 5.4405

JOB |

Energies

Energy Value Units
SCF Done: -1182.51572312 Eh
Zero-point correction 0.494396 Eh
Thermal correction to Energy 0.523937 Eh
Thermal correction to Enthalpy 0.524881 Eh
Thermal correction to Gibbs Free Energy 0.431049 Eh
Sum of electronic and zero-point Energies -1182.021327 Eh
Sum of electronic and thermal Energies -1181.991786 Eh
Sum of electronic and thermal Enthalpies -1181.990842 Eh
Sum of electronic and thermal Free Energies -1182.084675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9704 0.6732 -1.1909 3.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3691 -136.3254 -155.3252 -5.0080 -1.2831 -1.6374

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