GENERAL INFO

Title: 000185759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1991.06109068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2163 -1.6090 -1.4316 2.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4798 -111.4610 -121.4877 23.9941 4.0191 2.8774

JOB |

Energies

Energy Value Units
SCF Done: -1991.06106652 Eh
Zero-point correction 0.156320 Eh
Thermal correction to Energy 0.171802 Eh
Thermal correction to Enthalpy 0.172746 Eh
Thermal correction to Gibbs Free Energy 0.112174 Eh
Sum of electronic and zero-point Energies -1990.904746 Eh
Sum of electronic and thermal Energies -1990.889265 Eh
Sum of electronic and thermal Enthalpies -1990.888321 Eh
Sum of electronic and thermal Free Energies -1990.948893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0956 -1.6238 -1.5097 2.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9936 -108.4236 -120.9054 23.4427 4.9538 4.2850

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