GENERAL INFO

Title: 000257534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N3
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: -1546.00389440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2891 1.2163 0.0245 1.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2482 -103.9262 -117.8028 -13.2612 -0.6526 0.1015

JOB |

Energies

Energy Value Units
SCF Done: -1546.00391047 Eh
Zero-point correction 0.184148 Eh
Thermal correction to Energy 0.198975 Eh
Thermal correction to Enthalpy 0.199919 Eh
Thermal correction to Gibbs Free Energy 0.139309 Eh
Sum of electronic and zero-point Energies -1545.819763 Eh
Sum of electronic and thermal Energies -1545.804935 Eh
Sum of electronic and thermal Enthalpies -1545.803991 Eh
Sum of electronic and thermal Free Energies -1545.864602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1877 -1.2353 0.0379 1.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3408 -101.4170 -117.7833 12.4676 0.0232 0.1398

Report data Creative Commons License
This HTML file Creative Commons License