GENERAL INFO

Title: 000115881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1913.96085426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4606 0.0003 -0.0539 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3599 -111.1825 -103.3472 0.7132 12.4847 0.3938

JOB |

Energies

Energy Value Units
SCF Done: -1913.96090432 Eh
Zero-point correction 0.137186 Eh
Thermal correction to Energy 0.151388 Eh
Thermal correction to Enthalpy 0.152332 Eh
Thermal correction to Gibbs Free Energy 0.093253 Eh
Sum of electronic and zero-point Energies -1913.823718 Eh
Sum of electronic and thermal Energies -1913.809517 Eh
Sum of electronic and thermal Enthalpies -1913.808572 Eh
Sum of electronic and thermal Free Energies -1913.867651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4610 -0.0024 0.0427 1.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5290 -111.2026 -101.5760 -0.0200 14.0039 -0.0305

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