GENERAL INFO

Title: 000077598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 3 O 2
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: -1724.66415266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5876 0.4605 -0.4020 3.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3198 -83.6849 -78.9675 0.5288 -0.0406 2.5908

JOB |

Energies

Energy Value Units
SCF Done: -1724.66417472 Eh
Zero-point correction 0.113998 Eh
Thermal correction to Energy 0.126267 Eh
Thermal correction to Enthalpy 0.127211 Eh
Thermal correction to Gibbs Free Energy 0.073486 Eh
Sum of electronic and zero-point Energies -1724.550177 Eh
Sum of electronic and thermal Energies -1724.537908 Eh
Sum of electronic and thermal Enthalpies -1724.536964 Eh
Sum of electronic and thermal Free Energies -1724.590688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5602 0.6548 0.3733 3.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3684 -82.2558 -80.6526 0.0950 -0.3516 -3.5485

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