GENERAL INFO

Title: 000121028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -687.835734673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5915 -5.1274 0.3319 5.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3213 -81.7846 -94.1041 -10.0673 0.9046 -0.5644

JOB |

Energies

Energy Value Units
SCF Done: -687.835721389 Eh
Zero-point correction 0.255719 Eh
Thermal correction to Energy 0.271891 Eh
Thermal correction to Enthalpy 0.272835 Eh
Thermal correction to Gibbs Free Energy 0.210150 Eh
Sum of electronic and zero-point Energies -687.580002 Eh
Sum of electronic and thermal Energies -687.563830 Eh
Sum of electronic and thermal Enthalpies -687.562886 Eh
Sum of electronic and thermal Free Energies -687.625571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5901 -5.1389 -0.0170 5.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5216 -82.4585 -94.1314 -9.7312 -0.1766 -0.0156

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