GENERAL INFO

Title: 000269366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClN3O2
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: -1316.61221560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3447 -1.5773 -1.6780 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0226 -128.2452 -130.8062 9.3468 7.3629 -7.4621

JOB |

Energies

Energy Value Units
SCF Done: -1316.61218912 Eh
Zero-point correction 0.280281 Eh
Thermal correction to Energy 0.299367 Eh
Thermal correction to Enthalpy 0.300311 Eh
Thermal correction to Gibbs Free Energy 0.230944 Eh
Sum of electronic and zero-point Energies -1316.331908 Eh
Sum of electronic and thermal Energies -1316.312823 Eh
Sum of electronic and thermal Enthalpies -1316.311878 Eh
Sum of electronic and thermal Free Energies -1316.381246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3285 0.8950 -2.1250 2.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3629 -123.2896 -135.9080 7.0626 -10.1973 4.7607

Report data Creative Commons License
This HTML file Creative Commons License