GENERAL INFO

Title: 000284541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N6O2
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: -1139.69850438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9986 2.1751 5.1430 8.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2915 -145.8919 -151.5213 -23.3188 -17.3226 -4.5340

JOB |

Energies

Energy Value Units
SCF Done: -1139.69846185 Eh
Zero-point correction 0.401167 Eh
Thermal correction to Energy 0.426064 Eh
Thermal correction to Enthalpy 0.427008 Eh
Thermal correction to Gibbs Free Energy 0.344273 Eh
Sum of electronic and zero-point Energies -1139.297295 Eh
Sum of electronic and thermal Energies -1139.272398 Eh
Sum of electronic and thermal Enthalpies -1139.271454 Eh
Sum of electronic and thermal Free Energies -1139.354189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0081 5.0089 2.4434 8.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1786 -153.1600 -144.1854 -28.3595 1.9774 -3.0629

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