GENERAL INFO

Title: 000055302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 3 O 1
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: -1649.47925128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1403 -5.1146 1.1265 5.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9049 -71.4784 -73.1571 -5.3939 -0.4384 -0.1459

JOB |

Energies

Energy Value Units
SCF Done: -1649.47926543 Eh
Zero-point correction 0.111463 Eh
Thermal correction to Energy 0.122290 Eh
Thermal correction to Enthalpy 0.123235 Eh
Thermal correction to Gibbs Free Energy 0.071098 Eh
Sum of electronic and zero-point Energies -1649.367803 Eh
Sum of electronic and thermal Energies -1649.356975 Eh
Sum of electronic and thermal Enthalpies -1649.356031 Eh
Sum of electronic and thermal Free Energies -1649.408167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0203 -4.9819 1.6928 5.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0024 -68.4116 -72.9495 -6.0322 0.5095 -0.9525

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