GENERAL INFO

Title: 000036243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1686.60483932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7350 -1.4176 -1.0102 2.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0684 -76.2995 -72.9049 0.3067 2.9516 -3.2463

JOB |

Energies

Energy Value Units
SCF Done: -1686.60477630 Eh
Zero-point correction 0.109658 Eh
Thermal correction to Energy 0.120519 Eh
Thermal correction to Enthalpy 0.121464 Eh
Thermal correction to Gibbs Free Energy 0.072595 Eh
Sum of electronic and zero-point Energies -1686.495119 Eh
Sum of electronic and thermal Energies -1686.484257 Eh
Sum of electronic and thermal Enthalpies -1686.483313 Eh
Sum of electronic and thermal Free Energies -1686.532181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6382 1.4869 1.0701 2.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1794 -74.1460 -74.8667 2.8277 0.6069 -3.9958

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