GENERAL INFO

Title: 000035746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1263.85916349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5833 -1.4841 -0.0002 2.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5966 -69.3428 -72.4858 4.4264 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1263.85914865 Eh
Zero-point correction 0.088068 Eh
Thermal correction to Energy 0.097057 Eh
Thermal correction to Enthalpy 0.098002 Eh
Thermal correction to Gibbs Free Energy 0.052777 Eh
Sum of electronic and zero-point Energies -1263.771080 Eh
Sum of electronic and thermal Energies -1263.762091 Eh
Sum of electronic and thermal Enthalpies -1263.761147 Eh
Sum of electronic and thermal Free Energies -1263.806372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1472 -0.3133 0.0002 2.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8207 -69.0018 -72.4851 4.7782 0.0003 -0.0009

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