GENERAL INFO

Title: 000287989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10Cl2
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: -1230.35789447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2935 -0.8040 -0.5880 4.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7193 -74.3155 -72.0773 1.5156 1.4387 -3.0558

JOB |

Energies

Energy Value Units
SCF Done: -1230.35788665 Eh
Zero-point correction 0.160458 Eh
Thermal correction to Energy 0.169409 Eh
Thermal correction to Enthalpy 0.170353 Eh
Thermal correction to Gibbs Free Energy 0.125794 Eh
Sum of electronic and zero-point Energies -1230.197429 Eh
Sum of electronic and thermal Energies -1230.188478 Eh
Sum of electronic and thermal Enthalpies -1230.187534 Eh
Sum of electronic and thermal Free Energies -1230.232092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3049 -0.8043 0.4984 4.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0838 -75.1486 -71.1246 -1.0248 1.1735 2.4456

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