GENERAL INFO

Title: 000016530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 2 N 1 O 1
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: -1358.42508115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1462 -3.1764 -0.0081 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1960 -78.8816 -85.8198 13.6430 0.0338 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -1358.42508075 Eh
Zero-point correction 0.132859 Eh
Thermal correction to Energy 0.143830 Eh
Thermal correction to Enthalpy 0.144774 Eh
Thermal correction to Gibbs Free Energy 0.094707 Eh
Sum of electronic and zero-point Energies -1358.292222 Eh
Sum of electronic and thermal Energies -1358.281251 Eh
Sum of electronic and thermal Enthalpies -1358.280306 Eh
Sum of electronic and thermal Free Energies -1358.330374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1436 3.1789 0.0098 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7964 -79.4456 -85.8197 -15.0757 -0.0430 -0.0030

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