GENERAL INFO

Title: 000119302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 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: -1585.68238950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8393 0.2398 1.5770 4.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2879 -109.7578 -109.5738 7.8227 -8.7799 1.3552

JOB |

Energies

Energy Value Units
SCF Done: -1585.68240268 Eh
Zero-point correction 0.158193 Eh
Thermal correction to Energy 0.173017 Eh
Thermal correction to Enthalpy 0.173961 Eh
Thermal correction to Gibbs Free Energy 0.113476 Eh
Sum of electronic and zero-point Energies -1585.524209 Eh
Sum of electronic and thermal Energies -1585.509386 Eh
Sum of electronic and thermal Enthalpies -1585.508441 Eh
Sum of electronic and thermal Free Energies -1585.568926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8223 0.0735 1.6329 4.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1779 -110.7709 -109.1702 10.3214 8.6613 -1.8752

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