GENERAL INFO

Title: 000183944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1
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: -688.817490568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2817 -1.0502 0.4140 1.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5058 -105.5246 -96.9025 3.3692 4.5972 2.2772

JOB |

Energies

Energy Value Units
SCF Done: -688.817497100 Eh
Zero-point correction 0.264350 Eh
Thermal correction to Energy 0.279631 Eh
Thermal correction to Enthalpy 0.280575 Eh
Thermal correction to Gibbs Free Energy 0.220497 Eh
Sum of electronic and zero-point Energies -688.553147 Eh
Sum of electronic and thermal Energies -688.537866 Eh
Sum of electronic and thermal Enthalpies -688.536922 Eh
Sum of electronic and thermal Free Energies -688.597000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2913 -1.0803 0.3179 1.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6511 -105.8818 -96.5254 2.4425 5.0629 1.4522

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