GENERAL INFO

Title: 000295342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N3O
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: -824.991671543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7727 -3.4853 1.0170 3.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8663 -110.9548 -122.0630 9.6018 0.3794 0.0979

JOB |

Energies

Energy Value Units
SCF Done: -824.991686230 Eh
Zero-point correction 0.380497 Eh
Thermal correction to Energy 0.402183 Eh
Thermal correction to Enthalpy 0.403127 Eh
Thermal correction to Gibbs Free Energy 0.326916 Eh
Sum of electronic and zero-point Energies -824.611189 Eh
Sum of electronic and thermal Energies -824.589503 Eh
Sum of electronic and thermal Enthalpies -824.588559 Eh
Sum of electronic and thermal Free Energies -824.664771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 -3.4561 1.1398 3.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6165 -111.0952 -122.1023 9.1901 0.3366 -0.1547

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