GENERAL INFO

Title: 000297113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O2
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: -860.846507401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 0.0565 0.2083 0.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9173 -123.7568 -107.9515 4.2588 0.0072 3.0953

JOB |

Energies

Energy Value Units
SCF Done: -860.846516259 Eh
Zero-point correction 0.361509 Eh
Thermal correction to Energy 0.379468 Eh
Thermal correction to Enthalpy 0.380412 Eh
Thermal correction to Gibbs Free Energy 0.314645 Eh
Sum of electronic and zero-point Energies -860.485008 Eh
Sum of electronic and thermal Energies -860.467049 Eh
Sum of electronic and thermal Enthalpies -860.466105 Eh
Sum of electronic and thermal Free Energies -860.531871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7453 -0.1310 -0.1596 0.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7880 -119.6849 -112.1226 -3.8055 1.4120 7.6763

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