GENERAL INFO

Title: 000001215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1049
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: -1284.44932934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6252 1.4698 -1.1712 3.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7904 -78.1704 -78.6917 6.8562 1.1918 0.0728

JOB |

Energies

Energy Value Units
SCF Done: -1284.44931123 Eh
Zero-point correction 0.151643 Eh
Thermal correction to Energy 0.162827 Eh
Thermal correction to Enthalpy 0.163772 Eh
Thermal correction to Gibbs Free Energy 0.114270 Eh
Sum of electronic and zero-point Energies -1284.297668 Eh
Sum of electronic and thermal Energies -1284.286484 Eh
Sum of electronic and thermal Enthalpies -1284.285540 Eh
Sum of electronic and thermal Free Energies -1284.335041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9117 1.3141 -0.4727 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6858 -75.3478 -79.0097 5.4764 2.9934 -0.1820

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