GENERAL INFO

Title: 000179077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN3O
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: -1201.01344939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6164 -2.8140 1.3169 3.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8826 -111.5348 -115.7046 -8.6204 10.0839 -0.9430

JOB |

Energies

Energy Value Units
SCF Done: -1201.01345495 Eh
Zero-point correction 0.226209 Eh
Thermal correction to Energy 0.242370 Eh
Thermal correction to Enthalpy 0.243314 Eh
Thermal correction to Gibbs Free Energy 0.177400 Eh
Sum of electronic and zero-point Energies -1200.787246 Eh
Sum of electronic and thermal Energies -1200.771085 Eh
Sum of electronic and thermal Enthalpies -1200.770140 Eh
Sum of electronic and thermal Free Energies -1200.836054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5669 -2.9238 1.0789 3.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0256 -112.1166 -114.0960 11.9942 -0.1293 -3.4115

Report data Creative Commons License
This HTML file Creative Commons License