GENERAL INFO

Title: 000034702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27965
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: -1189.92105756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2717 2.1023 -0.0001 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1184 -62.8386 -69.1420 2.4812 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1189.92110048 Eh
Zero-point correction 0.106933 Eh
Thermal correction to Energy 0.115455 Eh
Thermal correction to Enthalpy 0.116399 Eh
Thermal correction to Gibbs Free Energy 0.072893 Eh
Sum of electronic and zero-point Energies -1189.814168 Eh
Sum of electronic and thermal Energies -1189.805645 Eh
Sum of electronic and thermal Enthalpies -1189.804701 Eh
Sum of electronic and thermal Free Energies -1189.848208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5219 1.7936 0.0001 3.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0070 -61.0111 -69.1427 -0.9030 0.0004 -0.0002

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