GENERAL INFO

Title: 000092339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1456.52206558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3275 -2.1378 0.3853 3.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8555 -101.3790 -98.3716 4.4848 0.9210 -1.8706

JOB |

Energies

Energy Value Units
SCF Done: -1456.52203682 Eh
Zero-point correction 0.162135 Eh
Thermal correction to Energy 0.175016 Eh
Thermal correction to Enthalpy 0.175960 Eh
Thermal correction to Gibbs Free Energy 0.120407 Eh
Sum of electronic and zero-point Energies -1456.359902 Eh
Sum of electronic and thermal Energies -1456.347021 Eh
Sum of electronic and thermal Enthalpies -1456.346077 Eh
Sum of electronic and thermal Free Energies -1456.401630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3308 -2.1685 -0.0393 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4440 -99.9699 -99.1270 5.7214 1.8160 -2.2133

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