GENERAL INFO

Title: 000184695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 3 O 3
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: -1912.78509543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1081 -0.9687 1.6672 2.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9813 -97.2879 -100.1368 4.3251 6.9443 2.0298

JOB |

Energies

Energy Value Units
SCF Done: -1912.78509454 Eh
Zero-point correction 0.114633 Eh
Thermal correction to Energy 0.128353 Eh
Thermal correction to Enthalpy 0.129297 Eh
Thermal correction to Gibbs Free Energy 0.072163 Eh
Sum of electronic and zero-point Energies -1912.670461 Eh
Sum of electronic and thermal Energies -1912.656742 Eh
Sum of electronic and thermal Enthalpies -1912.655798 Eh
Sum of electronic and thermal Free Energies -1912.712932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9040 -0.6171 2.0385 2.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6669 -96.8021 -100.2976 5.5369 5.9617 0.7784

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