GENERAL INFO

Title: 000029572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22312
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: -1189.92525363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5419 -0.4494 0.0000 0.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2200 -58.0163 -69.1054 3.9091 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1189.92524045 Eh
Zero-point correction 0.106677 Eh
Thermal correction to Energy 0.115325 Eh
Thermal correction to Enthalpy 0.116269 Eh
Thermal correction to Gibbs Free Energy 0.072333 Eh
Sum of electronic and zero-point Energies -1189.818563 Eh
Sum of electronic and thermal Energies -1189.809916 Eh
Sum of electronic and thermal Enthalpies -1189.808972 Eh
Sum of electronic and thermal Free Energies -1189.852908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5004 0.4948 0.0000 0.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7580 -57.4320 -69.1049 2.5587 -0.0001 0.0001

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