GENERAL INFO

Title: 000118604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 O 1
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: -1265.05596588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2756 -1.7889 0.8671 2.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5159 -70.9393 -73.2156 -0.3111 2.5048 5.5151

JOB |

Energies

Energy Value Units
SCF Done: -1265.05592563 Eh
Zero-point correction 0.111191 Eh
Thermal correction to Energy 0.120770 Eh
Thermal correction to Enthalpy 0.121715 Eh
Thermal correction to Gibbs Free Energy 0.075359 Eh
Sum of electronic and zero-point Energies -1264.944735 Eh
Sum of electronic and thermal Energies -1264.935155 Eh
Sum of electronic and thermal Enthalpies -1264.934211 Eh
Sum of electronic and thermal Free Energies -1264.980567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0193 -1.6963 -1.0722 2.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3885 -69.7539 -74.4539 1.2247 1.6581 -5.4065

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