GENERAL INFO

Title: 000063230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 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: -742.913856641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9517 -7.4576 -2.3210 8.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7819 -106.9815 -102.4649 5.9912 -0.1638 -0.9795

JOB |

Energies

Energy Value Units
SCF Done: -742.913705709 Eh
Zero-point correction 0.261892 Eh
Thermal correction to Energy 0.275135 Eh
Thermal correction to Enthalpy 0.276079 Eh
Thermal correction to Gibbs Free Energy 0.221612 Eh
Sum of electronic and zero-point Energies -742.651813 Eh
Sum of electronic and thermal Energies -742.638571 Eh
Sum of electronic and thermal Enthalpies -742.637627 Eh
Sum of electronic and thermal Free Energies -742.692093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8881 -7.8281 -0.4725 8.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9513 -107.8966 -102.2042 7.0061 -1.6532 0.9180

Report data Creative Commons License
This HTML file Creative Commons License