GENERAL INFO

Title: 000099414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -895.621504757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7024 2.8191 -0.9443 4.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0243 -103.5156 -115.2826 18.3769 -7.9293 -5.5693

JOB |

Energies

Energy Value Units
SCF Done: -895.621497525 Eh
Zero-point correction 0.309378 Eh
Thermal correction to Energy 0.329981 Eh
Thermal correction to Enthalpy 0.330926 Eh
Thermal correction to Gibbs Free Energy 0.258231 Eh
Sum of electronic and zero-point Energies -895.312120 Eh
Sum of electronic and thermal Energies -895.291516 Eh
Sum of electronic and thermal Enthalpies -895.290572 Eh
Sum of electronic and thermal Free Energies -895.363267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7758 -2.8763 -0.1186 4.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4885 -100.7281 -117.5239 -20.5955 0.0780 0.0949

Report data Creative Commons License
This HTML file Creative Commons License