GENERAL INFO

Title: 000016126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10947
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: -1265.04225158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2578 3.4707 -0.0003 4.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1054 -69.9564 -74.4855 0.1848 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1265.04230626 Eh
Zero-point correction 0.111048 Eh
Thermal correction to Energy 0.120622 Eh
Thermal correction to Enthalpy 0.121566 Eh
Thermal correction to Gibbs Free Energy 0.075444 Eh
Sum of electronic and zero-point Energies -1264.931258 Eh
Sum of electronic and thermal Energies -1264.921684 Eh
Sum of electronic and thermal Enthalpies -1264.920740 Eh
Sum of electronic and thermal Free Energies -1264.966862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6362 3.0716 0.0003 4.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9938 -68.0169 -74.4857 0.9343 0.0003 0.0005

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