GENERAL INFO

Title: 000234316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136023
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: -954.211182423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5162 -2.7808 -0.8159 6.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4804 -136.5089 -126.7539 -4.6128 9.7927 4.2224

JOB |

Energies

Energy Value Units
SCF Done: -954.211105686 Eh
Zero-point correction 0.376758 Eh
Thermal correction to Energy 0.399807 Eh
Thermal correction to Enthalpy 0.400751 Eh
Thermal correction to Gibbs Free Energy 0.323573 Eh
Sum of electronic and zero-point Energies -953.834348 Eh
Sum of electronic and thermal Energies -953.811299 Eh
Sum of electronic and thermal Enthalpies -953.810354 Eh
Sum of electronic and thermal Free Energies -953.887533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3666 0.2877 3.1525 6.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1993 -128.0264 -133.4849 12.5597 2.7102 -5.0746

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