GENERAL INFO

Title: 000131057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 3
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: -819.448235887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2031 -1.0424 -5.6135 5.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7046 -103.0715 -96.9191 -8.9607 -13.0007 -1.1170

JOB |

Energies

Energy Value Units
SCF Done: -819.448115007 Eh
Zero-point correction 0.297011 Eh
Thermal correction to Energy 0.316172 Eh
Thermal correction to Enthalpy 0.317117 Eh
Thermal correction to Gibbs Free Energy 0.247400 Eh
Sum of electronic and zero-point Energies -819.151104 Eh
Sum of electronic and thermal Energies -819.131943 Eh
Sum of electronic and thermal Enthalpies -819.130998 Eh
Sum of electronic and thermal Free Energies -819.200715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1684 1.8854 5.3970 5.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4396 -103.9613 -97.0634 11.1190 12.4000 -0.5083

Report data Creative Commons License
This HTML file Creative Commons License