GENERAL INFO

Title: 000006624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1535.03950463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 2.7451 -0.8041 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0163 -111.5108 -106.9246 -1.8298 2.8851 -0.9724

JOB |

Energies

Energy Value Units
SCF Done: -1535.03950914 Eh
Zero-point correction 0.217558 Eh
Thermal correction to Energy 0.233260 Eh
Thermal correction to Enthalpy 0.234205 Eh
Thermal correction to Gibbs Free Energy 0.172913 Eh
Sum of electronic and zero-point Energies -1534.821951 Eh
Sum of electronic and thermal Energies -1534.806249 Eh
Sum of electronic and thermal Enthalpies -1534.805305 Eh
Sum of electronic and thermal Free Energies -1534.866596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4462 2.6550 1.1304 3.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1085 -110.4187 -106.8026 1.4156 2.9925 0.6501

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