GENERAL INFO

Title: 000037091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 9 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: -4747.26507930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -1.7861 1.3136 2.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3634 -191.0328 -189.2639 -0.7944 0.9886 -3.7963

JOB |

Energies

Energy Value Units
SCF Done: -4747.26510470 Eh
Zero-point correction 0.098313 Eh
Thermal correction to Energy 0.121604 Eh
Thermal correction to Enthalpy 0.122548 Eh
Thermal correction to Gibbs Free Energy 0.041799 Eh
Sum of electronic and zero-point Energies -4747.166792 Eh
Sum of electronic and thermal Energies -4747.143501 Eh
Sum of electronic and thermal Enthalpies -4747.142557 Eh
Sum of electronic and thermal Free Energies -4747.223305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0348 -0.6329 2.1248 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2481 -191.8248 -188.5446 0.9464 -1.5255 -3.5824

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