GENERAL INFO

Title: 000037438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25484
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: -1265.04574434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2467 2.0676 0.0001 4.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6236 -68.8116 -74.4565 -3.8880 -0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1265.04573659 Eh
Zero-point correction 0.110969 Eh
Thermal correction to Energy 0.120565 Eh
Thermal correction to Enthalpy 0.121509 Eh
Thermal correction to Gibbs Free Energy 0.075264 Eh
Sum of electronic and zero-point Energies -1264.934768 Eh
Sum of electronic and thermal Energies -1264.925172 Eh
Sum of electronic and thermal Enthalpies -1264.924227 Eh
Sum of electronic and thermal Free Energies -1264.970473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3054 -1.9421 0.0001 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0866 -68.8280 -74.4562 -5.0526 0.0004 0.0003

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