GENERAL INFO

Title: 000274513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N3O
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: -786.889042397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2069 2.5806 -5.5468 6.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2871 -109.5070 -118.1385 9.2569 -24.1000 -1.6550

JOB |

Energies

Energy Value Units
SCF Done: -786.888988267 Eh
Zero-point correction 0.372071 Eh
Thermal correction to Energy 0.392979 Eh
Thermal correction to Enthalpy 0.393924 Eh
Thermal correction to Gibbs Free Energy 0.321636 Eh
Sum of electronic and zero-point Energies -786.516917 Eh
Sum of electronic and thermal Energies -786.496009 Eh
Sum of electronic and thermal Enthalpies -786.495065 Eh
Sum of electronic and thermal Free Energies -786.567353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1106 -4.8981 3.6696 6.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6585 -111.8576 -111.4347 -18.9942 18.8806 -0.0724

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