GENERAL INFO

Title: 000157289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 O 2
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: -1569.71647285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2510 -3.9313 -0.0730 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7022 -119.9865 -110.1347 0.7208 11.4311 -3.1206

JOB |

Energies

Energy Value Units
SCF Done: -1569.71646982 Eh
Zero-point correction 0.170891 Eh
Thermal correction to Energy 0.185779 Eh
Thermal correction to Enthalpy 0.186723 Eh
Thermal correction to Gibbs Free Energy 0.126288 Eh
Sum of electronic and zero-point Energies -1569.545579 Eh
Sum of electronic and thermal Energies -1569.530691 Eh
Sum of electronic and thermal Enthalpies -1569.529747 Eh
Sum of electronic and thermal Free Energies -1569.590182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4629 -3.5105 1.3092 5.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7972 -115.0823 -113.3933 1.0130 11.2046 5.9809

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