GENERAL INFO

Title: 000179068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 2 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: -1583.12497684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4941 -3.0959 0.9587 3.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6394 -110.3134 -113.3622 16.2595 -3.5390 -4.9186

JOB |

Energies

Energy Value Units
SCF Done: -1583.12495533 Eh
Zero-point correction 0.183151 Eh
Thermal correction to Energy 0.198971 Eh
Thermal correction to Enthalpy 0.199915 Eh
Thermal correction to Gibbs Free Energy 0.137594 Eh
Sum of electronic and zero-point Energies -1582.941805 Eh
Sum of electronic and thermal Energies -1582.925985 Eh
Sum of electronic and thermal Enthalpies -1582.925041 Eh
Sum of electronic and thermal Free Energies -1582.987361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 -3.0573 1.0731 3.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9443 -109.0554 -113.4255 17.4388 -4.2300 -4.2958

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