GENERAL INFO

Title: 000057855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -650.721289197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 0.6896 -0.6936 1.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1885 -82.0186 -88.3930 -2.1231 -1.2841 1.8831

JOB |

Energies

Energy Value Units
SCF Done: -650.721320370 Eh
Zero-point correction 0.258233 Eh
Thermal correction to Energy 0.272726 Eh
Thermal correction to Enthalpy 0.273670 Eh
Thermal correction to Gibbs Free Energy 0.215722 Eh
Sum of electronic and zero-point Energies -650.463087 Eh
Sum of electronic and thermal Energies -650.448594 Eh
Sum of electronic and thermal Enthalpies -650.447650 Eh
Sum of electronic and thermal Free Energies -650.505598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6161 0.5817 -0.7735 1.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9959 -81.8505 -88.9242 -2.4566 -0.4641 0.5107

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