GENERAL INFO

Title: 000012103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 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: -1189.92518563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1716 2.0861 1.7519 2.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1398 -61.5088 -68.4913 1.5857 -6.4084 -2.5561

JOB |

Energies

Energy Value Units
SCF Done: -1189.92521334 Eh
Zero-point correction 0.107821 Eh
Thermal correction to Energy 0.116157 Eh
Thermal correction to Enthalpy 0.117101 Eh
Thermal correction to Gibbs Free Energy 0.072618 Eh
Sum of electronic and zero-point Energies -1189.817392 Eh
Sum of electronic and thermal Energies -1189.809056 Eh
Sum of electronic and thermal Enthalpies -1189.808112 Eh
Sum of electronic and thermal Free Energies -1189.852595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1226 2.1909 1.6233 2.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8863 -60.3854 -67.2453 0.5915 -5.9093 -2.6885

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