GENERAL INFO

Title: 000083736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55235
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: -1394.20536764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3240 -2.7400 -0.0598 5.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4120 -79.5188 -87.3435 -1.9025 -0.3166 0.7055

JOB |

Energies

Energy Value Units
SCF Done: -1394.20530691 Eh
Zero-point correction 0.107343 Eh
Thermal correction to Energy 0.118960 Eh
Thermal correction to Enthalpy 0.119904 Eh
Thermal correction to Gibbs Free Energy 0.067860 Eh
Sum of electronic and zero-point Energies -1394.097963 Eh
Sum of electronic and thermal Energies -1394.086347 Eh
Sum of electronic and thermal Enthalpies -1394.085403 Eh
Sum of electronic and thermal Free Energies -1394.137447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3909 4.9353 0.0003 5.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0947 -80.2218 -87.4087 0.7342 0.0653 0.0395

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