GENERAL INFO

Title: 000225066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N4O2
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: -954.264036668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7571 2.9735 -0.8810 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5121 -125.1921 -128.7270 -1.1074 2.1254 -3.3545

JOB |

Energies

Energy Value Units
SCF Done: -954.264025682 Eh
Zero-point correction 0.378824 Eh
Thermal correction to Energy 0.401969 Eh
Thermal correction to Enthalpy 0.402913 Eh
Thermal correction to Gibbs Free Energy 0.323836 Eh
Sum of electronic and zero-point Energies -953.885201 Eh
Sum of electronic and thermal Energies -953.862057 Eh
Sum of electronic and thermal Enthalpies -953.861113 Eh
Sum of electronic and thermal Free Energies -953.940190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7342 2.9828 0.9444 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4598 -125.1524 -128.6218 1.4758 2.2379 3.4796

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