GENERAL INFO

Title: 000146163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1284.44123085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3148 -1.0716 -0.0187 3.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0217 -84.4534 -79.2657 -2.7197 -0.1359 0.6941

JOB |

Energies

Energy Value Units
SCF Done: -1284.44117710 Eh
Zero-point correction 0.151105 Eh
Thermal correction to Energy 0.162453 Eh
Thermal correction to Enthalpy 0.163397 Eh
Thermal correction to Gibbs Free Energy 0.112297 Eh
Sum of electronic and zero-point Energies -1284.290072 Eh
Sum of electronic and thermal Energies -1284.278724 Eh
Sum of electronic and thermal Enthalpies -1284.277780 Eh
Sum of electronic and thermal Free Energies -1284.328880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0376 -1.6634 -0.3812 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5912 -82.6705 -79.3059 -5.3452 -1.3104 -0.6216

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