GENERAL INFO

Title: 000063239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 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: -1156.93387471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6915 -2.1246 -1.3608 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7297 -144.2476 -153.1658 4.7915 4.9244 5.8558

JOB |

Energies

Energy Value Units
SCF Done: -1156.93393833 Eh
Zero-point correction 0.328934 Eh
Thermal correction to Energy 0.350345 Eh
Thermal correction to Enthalpy 0.351289 Eh
Thermal correction to Gibbs Free Energy 0.276071 Eh
Sum of electronic and zero-point Energies -1156.605005 Eh
Sum of electronic and thermal Energies -1156.583594 Eh
Sum of electronic and thermal Enthalpies -1156.582649 Eh
Sum of electronic and thermal Free Energies -1156.657868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7442 -2.5081 -0.0317 2.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7860 -140.8328 -155.7328 6.3183 2.5840 -1.4493

Report data Creative Commons License
This HTML file Creative Commons License