GENERAL INFO

Title: 000134036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 2 N 1 O 3
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: -1660.82269903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7562 -2.5391 -1.7416 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1170 -110.2587 -116.3865 -13.2685 6.7547 0.1655

JOB |

Energies

Energy Value Units
SCF Done: -1660.82267682 Eh
Zero-point correction 0.163533 Eh
Thermal correction to Energy 0.179024 Eh
Thermal correction to Enthalpy 0.179968 Eh
Thermal correction to Gibbs Free Energy 0.116774 Eh
Sum of electronic and zero-point Energies -1660.659144 Eh
Sum of electronic and thermal Energies -1660.643653 Eh
Sum of electronic and thermal Enthalpies -1660.642709 Eh
Sum of electronic and thermal Free Energies -1660.705903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6215 2.6532 1.9243 5.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9469 -108.1722 -116.4215 11.7874 -7.6315 0.9697

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