GENERAL INFO

Title: 000161287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 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: -1339.69516722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4149 -1.4311 0.5292 1.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1482 -87.2135 -87.4819 -6.0426 -2.9817 -0.3687

JOB |

Energies

Energy Value Units
SCF Done: -1339.69516902 Eh
Zero-point correction 0.168109 Eh
Thermal correction to Energy 0.180717 Eh
Thermal correction to Enthalpy 0.181662 Eh
Thermal correction to Gibbs Free Energy 0.127579 Eh
Sum of electronic and zero-point Energies -1339.527060 Eh
Sum of electronic and thermal Energies -1339.514452 Eh
Sum of electronic and thermal Enthalpies -1339.513507 Eh
Sum of electronic and thermal Free Energies -1339.567590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3469 1.4382 0.5581 1.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6641 -87.7985 -87.3313 -5.0443 3.1719 0.5151

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