GENERAL INFO

Title: 000266222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166022
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: -954.123577585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4804 -1.4744 1.8919 2.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9808 -107.9077 -131.7728 -0.4923 -4.9444 -3.5938

JOB |

Energies

Energy Value Units
SCF Done: -954.123570057 Eh
Zero-point correction 0.374945 Eh
Thermal correction to Energy 0.398601 Eh
Thermal correction to Enthalpy 0.399545 Eh
Thermal correction to Gibbs Free Energy 0.318632 Eh
Sum of electronic and zero-point Energies -953.748625 Eh
Sum of electronic and thermal Energies -953.724970 Eh
Sum of electronic and thermal Enthalpies -953.724025 Eh
Sum of electronic and thermal Free Energies -953.804938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4888 -1.5518 -1.8224 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6061 -107.6912 -132.2273 0.6000 -4.5890 2.2667

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