GENERAL INFO

Title: 000066558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1494.59109990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9106 4.0323 -0.0428 4.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2271 -107.4806 -105.9541 -12.0380 4.2163 0.4153

JOB |

Energies

Energy Value Units
SCF Done: -1494.59111532 Eh
Zero-point correction 0.168040 Eh
Thermal correction to Energy 0.181683 Eh
Thermal correction to Enthalpy 0.182627 Eh
Thermal correction to Gibbs Free Energy 0.125409 Eh
Sum of electronic and zero-point Energies -1494.423076 Eh
Sum of electronic and thermal Energies -1494.409432 Eh
Sum of electronic and thermal Enthalpies -1494.408488 Eh
Sum of electronic and thermal Free Energies -1494.465706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4335 4.0936 -0.3778 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7458 -103.5609 -106.2895 -12.9533 5.2182 0.5333

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