GENERAL INFO

Title: 000251679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Cl2NO2
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: -1394.21322680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6837 0.2918 -0.0003 4.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9677 -79.4996 -82.4299 -5.8549 0.0014 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1394.21320924 Eh
Zero-point correction 0.107621 Eh
Thermal correction to Energy 0.118088 Eh
Thermal correction to Enthalpy 0.119032 Eh
Thermal correction to Gibbs Free Energy 0.070536 Eh
Sum of electronic and zero-point Energies -1394.105588 Eh
Sum of electronic and thermal Energies -1394.095121 Eh
Sum of electronic and thermal Enthalpies -1394.094177 Eh
Sum of electronic and thermal Free Energies -1394.142673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6927 0.0420 0.0003 4.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7738 -80.1438 -82.4299 7.9683 0.0016 0.0055

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