GENERAL INFO

Title: 000198891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -857.586618769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8937 0.3689 2.5227 13.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3030 -97.3619 -102.2039 -9.8771 30.8552 -11.1940

JOB |

Energies

Energy Value Units
SCF Done: -857.586587503 Eh
Zero-point correction 0.305805 Eh
Thermal correction to Energy 0.322742 Eh
Thermal correction to Enthalpy 0.323686 Eh
Thermal correction to Gibbs Free Energy 0.258659 Eh
Sum of electronic and zero-point Energies -857.280783 Eh
Sum of electronic and thermal Energies -857.263846 Eh
Sum of electronic and thermal Enthalpies -857.262902 Eh
Sum of electronic and thermal Free Energies -857.327929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3632 -7.2858 1.1578 12.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5737 -111.6450 -102.9278 -8.5922 2.0096 5.0319

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