GENERAL INFO

Title: 000184214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 3 O 4
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: -1986.75181371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5594 2.3390 -1.4343 2.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8427 -95.5032 -108.8478 -4.8146 5.6117 4.0515

JOB |

Energies

Energy Value Units
SCF Done: -1986.75179790 Eh
Zero-point correction 0.096142 Eh
Thermal correction to Energy 0.110435 Eh
Thermal correction to Enthalpy 0.111379 Eh
Thermal correction to Gibbs Free Energy 0.053255 Eh
Sum of electronic and zero-point Energies -1986.655656 Eh
Sum of electronic and thermal Energies -1986.641363 Eh
Sum of electronic and thermal Enthalpies -1986.640419 Eh
Sum of electronic and thermal Free Energies -1986.698543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4910 2.3813 1.3889 2.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4500 -94.4037 -109.1982 5.5224 6.2757 -3.9493

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