GENERAL INFO

Title: 000222876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132282
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: -1394.25682714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7239 2.5016 -1.7290 3.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5445 -78.2701 -84.6050 1.2725 -2.4236 0.8616

JOB |

Energies

Energy Value Units
SCF Done: -1394.25682549 Eh
Zero-point correction 0.108050 Eh
Thermal correction to Energy 0.119519 Eh
Thermal correction to Enthalpy 0.120463 Eh
Thermal correction to Gibbs Free Energy 0.069198 Eh
Sum of electronic and zero-point Energies -1394.148775 Eh
Sum of electronic and thermal Energies -1394.137307 Eh
Sum of electronic and thermal Enthalpies -1394.136363 Eh
Sum of electronic and thermal Free Energies -1394.187627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 -2.4748 -1.7845 3.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3434 -77.6134 -84.8503 1.6446 3.0181 -0.6623

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