GENERAL INFO

Title: 000102890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -1725.85077933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8519 -0.1841 -0.6162 2.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6160 -78.9420 -83.3961 -1.1705 1.2158 -3.8433

JOB |

Energies

Energy Value Units
SCF Done: -1725.85076118 Eh
Zero-point correction 0.136479 Eh
Thermal correction to Energy 0.149243 Eh
Thermal correction to Enthalpy 0.150187 Eh
Thermal correction to Gibbs Free Energy 0.095893 Eh
Sum of electronic and zero-point Energies -1725.714282 Eh
Sum of electronic and thermal Energies -1725.701518 Eh
Sum of electronic and thermal Enthalpies -1725.700574 Eh
Sum of electronic and thermal Free Energies -1725.754868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8735 -0.0969 -0.5319 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6888 -78.1367 -84.1012 -1.1220 1.4901 -3.1820

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