GENERAL INFO

Title: 000217031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N4O
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: -879.049275028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2715 -2.1043 1.1725 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5843 -122.5067 -120.4449 -18.0010 3.6218 5.0671

JOB |

Energies

Energy Value Units
SCF Done: -879.049223867 Eh
Zero-point correction 0.375992 Eh
Thermal correction to Energy 0.395647 Eh
Thermal correction to Enthalpy 0.396591 Eh
Thermal correction to Gibbs Free Energy 0.327899 Eh
Sum of electronic and zero-point Energies -878.673232 Eh
Sum of electronic and thermal Energies -878.653577 Eh
Sum of electronic and thermal Enthalpies -878.652633 Eh
Sum of electronic and thermal Free Energies -878.721325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2189 1.7983 -1.6753 3.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1046 -120.3291 -123.9395 16.1279 -8.1543 5.6019

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