GENERAL INFO

Title: 000233736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2
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: -687.849558364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2860 -0.3850 -0.2760 0.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7343 -90.6079 -94.0186 -3.1317 6.1901 1.6257

JOB |

Energies

Energy Value Units
SCF Done: -687.849511179 Eh
Zero-point correction 0.256434 Eh
Thermal correction to Energy 0.272569 Eh
Thermal correction to Enthalpy 0.273513 Eh
Thermal correction to Gibbs Free Energy 0.208943 Eh
Sum of electronic and zero-point Energies -687.593078 Eh
Sum of electronic and thermal Energies -687.576942 Eh
Sum of electronic and thermal Enthalpies -687.575998 Eh
Sum of electronic and thermal Free Energies -687.640568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3008 0.2421 0.3967 0.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1588 -91.6298 -91.2478 7.7876 -6.6477 1.7547

Report data Creative Commons License
This HTML file Creative Commons License