GENERAL INFO

Title: 000244201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7Cl3O2
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: -1876.91059034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5652 2.8907 0.7911 3.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7022 -101.7879 -109.9073 -2.8657 2.2911 -0.3256

JOB |

Energies

Energy Value Units
SCF Done: -1876.91056233 Eh
Zero-point correction 0.139641 Eh
Thermal correction to Energy 0.153532 Eh
Thermal correction to Enthalpy 0.154477 Eh
Thermal correction to Gibbs Free Energy 0.096035 Eh
Sum of electronic and zero-point Energies -1876.770921 Eh
Sum of electronic and thermal Energies -1876.757030 Eh
Sum of electronic and thermal Enthalpies -1876.756086 Eh
Sum of electronic and thermal Free Energies -1876.814528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1722 -2.9487 1.1677 3.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1614 -103.9523 -106.8868 -2.3085 -2.4025 -3.9918

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