GENERAL INFO

Title: 000086253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 4 O 2
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: -992.212227986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4101 0.6988 -0.2143 1.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5880 -112.8648 -133.6048 -18.9906 -2.9229 -0.4467

JOB |

Energies

Energy Value Units
SCF Done: -992.212230776 Eh
Zero-point correction 0.386734 Eh
Thermal correction to Energy 0.408379 Eh
Thermal correction to Enthalpy 0.409323 Eh
Thermal correction to Gibbs Free Energy 0.333697 Eh
Sum of electronic and zero-point Energies -991.825497 Eh
Sum of electronic and thermal Energies -991.803851 Eh
Sum of electronic and thermal Enthalpies -991.802907 Eh
Sum of electronic and thermal Free Energies -991.878533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4430 0.6291 -0.2126 1.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4923 -114.8359 -133.5786 -19.9736 -2.8150 -0.5873

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