GENERAL INFO

Title: 000182331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114971
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: -1456.53760033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5045 0.8593 0.0000 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9506 -90.9334 -95.6259 -5.5725 0.0005 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -1456.53760162 Eh
Zero-point correction 0.161763 Eh
Thermal correction to Energy 0.174056 Eh
Thermal correction to Enthalpy 0.175001 Eh
Thermal correction to Gibbs Free Energy 0.121982 Eh
Sum of electronic and zero-point Energies -1456.375838 Eh
Sum of electronic and thermal Energies -1456.363545 Eh
Sum of electronic and thermal Enthalpies -1456.362601 Eh
Sum of electronic and thermal Free Energies -1456.415620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4986 0.8696 -0.0013 1.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0488 -90.8563 -95.6259 5.3753 -0.0095 0.0067

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