GENERAL INFO

Title: 000051012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -1837.64618500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9496 -1.7206 -2.1793 2.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4120 -95.6834 -98.5870 2.1061 8.7004 0.1963

JOB |

Energies

Energy Value Units
SCF Done: -1837.64615388 Eh
Zero-point correction 0.111524 Eh
Thermal correction to Energy 0.124018 Eh
Thermal correction to Enthalpy 0.124962 Eh
Thermal correction to Gibbs Free Energy 0.069431 Eh
Sum of electronic and zero-point Energies -1837.534630 Eh
Sum of electronic and thermal Energies -1837.522136 Eh
Sum of electronic and thermal Enthalpies -1837.521192 Eh
Sum of electronic and thermal Free Energies -1837.576723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1750 -1.7159 2.0700 2.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5985 -95.4763 -95.0508 -1.8174 8.5132 -0.9155

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