GENERAL INFO

Title: 000156708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 2 N 2 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: -1603.03944933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2227 -4.3483 3.3502 5.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1117 -105.6559 -115.3753 1.9433 5.3104 -5.7068

JOB |

Energies

Energy Value Units
SCF Done: -1603.03945234 Eh
Zero-point correction 0.172848 Eh
Thermal correction to Energy 0.187623 Eh
Thermal correction to Enthalpy 0.188567 Eh
Thermal correction to Gibbs Free Energy 0.127898 Eh
Sum of electronic and zero-point Energies -1602.866604 Eh
Sum of electronic and thermal Energies -1602.851830 Eh
Sum of electronic and thermal Enthalpies -1602.850886 Eh
Sum of electronic and thermal Free Energies -1602.911555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 -5.1780 1.9487 5.6243

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9016 -101.5928 -118.6630 -2.6416 8.3548 -2.5317

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