GENERAL INFO

Title: 000129444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -610.521110444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9746 3.8148 2.9382 5.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2898 -71.2826 -79.1219 -11.3625 3.6382 0.4870

JOB |

Energies

Energy Value Units
SCF Done: -610.521134465 Eh
Zero-point correction 0.221865 Eh
Thermal correction to Energy 0.235794 Eh
Thermal correction to Enthalpy 0.236738 Eh
Thermal correction to Gibbs Free Energy 0.181748 Eh
Sum of electronic and zero-point Energies -610.299269 Eh
Sum of electronic and thermal Energies -610.285340 Eh
Sum of electronic and thermal Enthalpies -610.284396 Eh
Sum of electronic and thermal Free Energies -610.339386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7782 -4.1887 -2.5250 5.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1265 -73.0238 -79.1129 11.8358 -4.6390 0.1388

Report data Creative Commons License
This HTML file Creative Commons License