GENERAL INFO

Title: 000033845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 4
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: -879.988102196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2629 0.0271 -0.9399 0.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7502 -119.1214 -129.7363 -2.3645 -4.5993 2.0877

JOB |

Energies

Energy Value Units
SCF Done: -879.988094817 Eh
Zero-point correction 0.382134 Eh
Thermal correction to Energy 0.403308 Eh
Thermal correction to Enthalpy 0.404252 Eh
Thermal correction to Gibbs Free Energy 0.327742 Eh
Sum of electronic and zero-point Energies -879.605960 Eh
Sum of electronic and thermal Energies -879.584787 Eh
Sum of electronic and thermal Enthalpies -879.583843 Eh
Sum of electronic and thermal Free Energies -879.660352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3383 -0.1108 -0.9080 0.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3916 -117.8998 -129.3115 -3.9072 -5.3884 0.7393

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