GENERAL INFO

Title: 000093662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -1394.21326700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5126 3.0906 2.1684 5.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8410 -80.4454 -84.5062 2.0997 -5.7776 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -1394.21321167 Eh
Zero-point correction 0.108830 Eh
Thermal correction to Energy 0.119876 Eh
Thermal correction to Enthalpy 0.120821 Eh
Thermal correction to Gibbs Free Energy 0.069326 Eh
Sum of electronic and zero-point Energies -1394.104381 Eh
Sum of electronic and thermal Energies -1394.093335 Eh
Sum of electronic and thermal Enthalpies -1394.092391 Eh
Sum of electronic and thermal Free Energies -1394.143886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8156 -3.5708 -2.4320 5.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9779 -82.3386 -83.3728 -5.1634 5.1093 0.9566

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