GENERAL INFO

Title: 000043666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 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: -1838.78623136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6515 -0.8458 0.2087 1.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0321 -97.9399 -97.6298 4.9963 11.7982 1.7133

JOB |

Energies

Energy Value Units
SCF Done: -1838.78621339 Eh
Zero-point correction 0.131476 Eh
Thermal correction to Energy 0.145712 Eh
Thermal correction to Enthalpy 0.146656 Eh
Thermal correction to Gibbs Free Energy 0.088926 Eh
Sum of electronic and zero-point Energies -1838.654737 Eh
Sum of electronic and thermal Energies -1838.640501 Eh
Sum of electronic and thermal Enthalpies -1838.639557 Eh
Sum of electronic and thermal Free Energies -1838.697288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 -1.0063 0.1956 1.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4699 -93.8217 -97.9999 8.0335 10.6429 4.9650

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