GENERAL INFO

Title: 000080702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50449
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: -1263.85765553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1492 -3.2351 0.2461 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1254 -74.3290 -72.5468 0.1051 -0.1450 0.3468

JOB |

Energies

Energy Value Units
SCF Done: -1263.85765884 Eh
Zero-point correction 0.088190 Eh
Thermal correction to Energy 0.097173 Eh
Thermal correction to Enthalpy 0.098117 Eh
Thermal correction to Gibbs Free Energy 0.052974 Eh
Sum of electronic and zero-point Energies -1263.769469 Eh
Sum of electronic and thermal Energies -1263.760486 Eh
Sum of electronic and thermal Enthalpies -1263.759542 Eh
Sum of electronic and thermal Free Energies -1263.804685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.4420 0.0043 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1981 -74.9106 -72.4998 -0.0280 0.0057 0.0041

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