GENERAL INFO

Title: 000244506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11Cl3O3
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: -1878.28713258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2000 -0.6843 0.9670 2.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7533 -92.7421 -99.1850 2.2543 3.6250 0.2686

JOB |

Energies

Energy Value Units
SCF Done: -1878.28705905 Eh
Zero-point correction 0.173879 Eh
Thermal correction to Energy 0.189942 Eh
Thermal correction to Enthalpy 0.190886 Eh
Thermal correction to Gibbs Free Energy 0.126498 Eh
Sum of electronic and zero-point Energies -1878.113180 Eh
Sum of electronic and thermal Energies -1878.097117 Eh
Sum of electronic and thermal Enthalpies -1878.096173 Eh
Sum of electronic and thermal Free Energies -1878.160561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1377 -1.1397 0.6138 2.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7003 -95.0532 -96.3796 -0.8204 3.7440 3.2347

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