GENERAL INFO

Title: 000214267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128057
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: -612.640272912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8144 -1.1732 1.0903 5.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3498 -85.9299 -83.1416 8.2589 -2.3934 3.9639

JOB |

Energies

Energy Value Units
SCF Done: -612.640228127 Eh
Zero-point correction 0.250629 Eh
Thermal correction to Energy 0.265775 Eh
Thermal correction to Enthalpy 0.266719 Eh
Thermal correction to Gibbs Free Energy 0.207553 Eh
Sum of electronic and zero-point Energies -612.389600 Eh
Sum of electronic and thermal Energies -612.374453 Eh
Sum of electronic and thermal Enthalpies -612.373509 Eh
Sum of electronic and thermal Free Energies -612.432675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8815 0.5010 1.2911 5.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0353 -79.8347 -87.5759 3.8740 -8.8071 -0.4836

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