GENERAL INFO

Title: 000184112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112885
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: -3827.32289932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 1.0653 -0.0001 1.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8456 -167.4235 -166.5052 2.3686 0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3827.32292826 Eh
Zero-point correction 0.096375 Eh
Thermal correction to Energy 0.115756 Eh
Thermal correction to Enthalpy 0.116701 Eh
Thermal correction to Gibbs Free Energy 0.046033 Eh
Sum of electronic and zero-point Energies -3827.226553 Eh
Sum of electronic and thermal Energies -3827.207172 Eh
Sum of electronic and thermal Enthalpies -3827.206228 Eh
Sum of electronic and thermal Free Energies -3827.276896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0295 -1.0661 0.0001 1.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9288 -167.1216 -166.5049 -2.2971 -0.0004 -0.0001

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