GENERAL INFO

Title: 000282872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O
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: -612.715171760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8687 3.8488 0.7899 4.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3793 -80.3876 -87.9720 -1.8888 -3.3221 3.8955

JOB |

Energies

Energy Value Units
SCF Done: -612.715111135 Eh
Zero-point correction 0.252566 Eh
Thermal correction to Energy 0.267176 Eh
Thermal correction to Enthalpy 0.268120 Eh
Thermal correction to Gibbs Free Energy 0.209229 Eh
Sum of electronic and zero-point Energies -612.462546 Eh
Sum of electronic and thermal Energies -612.447936 Eh
Sum of electronic and thermal Enthalpies -612.446991 Eh
Sum of electronic and thermal Free Energies -612.505882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9031 3.9126 0.0095 4.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1692 -79.4208 -89.2182 1.5538 -2.9010 -2.1285

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