GENERAL INFO

Title: 000217796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N4O2
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: -992.243867766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0700 -2.9861 1.2648 5.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3249 -114.2119 -147.4636 6.0322 3.2065 -6.8690

JOB |

Energies

Energy Value Units
SCF Done: -992.243800875 Eh
Zero-point correction 0.385760 Eh
Thermal correction to Energy 0.408184 Eh
Thermal correction to Enthalpy 0.409128 Eh
Thermal correction to Gibbs Free Energy 0.331089 Eh
Sum of electronic and zero-point Energies -991.858041 Eh
Sum of electronic and thermal Energies -991.835617 Eh
Sum of electronic and thermal Enthalpies -991.834672 Eh
Sum of electronic and thermal Free Energies -991.912712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5699 -3.4733 -1.5081 5.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3059 -113.7184 -146.1858 -5.3966 3.9841 8.8713

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