GENERAL INFO

Title: 000241197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3O
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: -1763.70967783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1479 0.4835 -2.9389 3.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8479 -97.5610 -93.7495 -1.6677 1.7112 2.9042

JOB |

Energies

Energy Value Units
SCF Done: -1763.70960181 Eh
Zero-point correction 0.130345 Eh
Thermal correction to Energy 0.142361 Eh
Thermal correction to Enthalpy 0.143305 Eh
Thermal correction to Gibbs Free Energy 0.090058 Eh
Sum of electronic and zero-point Energies -1763.579257 Eh
Sum of electronic and thermal Energies -1763.567241 Eh
Sum of electronic and thermal Enthalpies -1763.566297 Eh
Sum of electronic and thermal Free Energies -1763.619544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3121 -2.0880 2.7212 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4453 -95.3134 -92.1670 -4.7425 0.3456 2.5808

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