GENERAL INFO

Title: 000018807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1531.66546727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8826 0.5754 0.5388 2.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5234 -100.6079 -100.3169 -1.6007 -6.3961 4.8862

JOB |

Energies

Energy Value Units
SCF Done: -1531.66547308 Eh
Zero-point correction 0.165231 Eh
Thermal correction to Energy 0.179435 Eh
Thermal correction to Enthalpy 0.180379 Eh
Thermal correction to Gibbs Free Energy 0.122025 Eh
Sum of electronic and zero-point Energies -1531.500242 Eh
Sum of electronic and thermal Energies -1531.486038 Eh
Sum of electronic and thermal Enthalpies -1531.485094 Eh
Sum of electronic and thermal Free Energies -1531.543448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7849 -0.5306 0.8345 2.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1273 -101.2812 -99.2015 4.5563 0.2548 -5.2806

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