GENERAL INFO

Title: 000265762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31ClN4O2
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: -1494.55604053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9548 -0.3825 0.1972 2.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2061 -150.1791 -162.6006 -9.0920 -0.3912 -2.7091

JOB |

Energies

Energy Value Units
SCF Done: -1494.55590794 Eh
Zero-point correction 0.476357 Eh
Thermal correction to Energy 0.501972 Eh
Thermal correction to Enthalpy 0.502916 Eh
Thermal correction to Gibbs Free Energy 0.418516 Eh
Sum of electronic and zero-point Energies -1494.079551 Eh
Sum of electronic and thermal Energies -1494.053936 Eh
Sum of electronic and thermal Enthalpies -1494.052992 Eh
Sum of electronic and thermal Free Energies -1494.137392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7860 0.8802 0.2087 2.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7396 -144.7829 -162.5121 -12.0989 0.8707 2.7384

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