GENERAL INFO

Title: 000042672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 7 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: -3827.32265986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0488 0.6529 0.0000 1.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5797 -171.3569 -166.4855 4.4842 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3827.32271543 Eh
Zero-point correction 0.096311 Eh
Thermal correction to Energy 0.115774 Eh
Thermal correction to Enthalpy 0.116718 Eh
Thermal correction to Gibbs Free Energy 0.045746 Eh
Sum of electronic and zero-point Energies -3827.226404 Eh
Sum of electronic and thermal Energies -3827.206941 Eh
Sum of electronic and thermal Enthalpies -3827.205997 Eh
Sum of electronic and thermal Free Energies -3827.276970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0231 0.6924 0.0000 1.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6225 -170.9190 -166.4850 4.8619 -0.0004 0.0004

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