GENERAL INFO

Title: 000070638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1283.58831977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7292 -0.1049 2.3855 6.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8888 -62.0715 -71.3546 3.2737 -8.8468 1.6484

JOB |

Energies

Energy Value Units
SCF Done: -1283.58833091 Eh
Zero-point correction 0.142326 Eh
Thermal correction to Energy 0.152712 Eh
Thermal correction to Enthalpy 0.153656 Eh
Thermal correction to Gibbs Free Energy 0.102886 Eh
Sum of electronic and zero-point Energies -1283.446005 Eh
Sum of electronic and thermal Energies -1283.435619 Eh
Sum of electronic and thermal Enthalpies -1283.434675 Eh
Sum of electronic and thermal Free Energies -1283.485445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5924 1.4680 2.8726 9.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9080 -64.4907 -68.3983 1.7223 5.8249 -4.3601

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