GENERAL INFO

Title: 000092348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60064
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: -1456.54074851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0943 -3.2757 0.5937 3.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7865 -88.0241 -104.0761 13.8396 -2.8378 1.8310

JOB |

Energies

Energy Value Units
SCF Done: -1456.54072849 Eh
Zero-point correction 0.162410 Eh
Thermal correction to Energy 0.175365 Eh
Thermal correction to Enthalpy 0.176309 Eh
Thermal correction to Gibbs Free Energy 0.121686 Eh
Sum of electronic and zero-point Energies -1456.378319 Eh
Sum of electronic and thermal Energies -1456.365364 Eh
Sum of electronic and thermal Enthalpies -1456.364420 Eh
Sum of electronic and thermal Free Energies -1456.419042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9410 3.3426 0.4700 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8671 -85.7286 -103.8437 13.3043 2.3984 -2.0769

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