GENERAL INFO

Title: 000006418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 2 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: -1186.80001130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0257 2.1569 2.3184 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7266 -58.3156 -53.9264 3.2046 -0.7206 -0.9018

JOB |

Energies

Energy Value Units
SCF Done: -1186.79998636 Eh
Zero-point correction 0.068772 Eh
Thermal correction to Energy 0.076711 Eh
Thermal correction to Enthalpy 0.077655 Eh
Thermal correction to Gibbs Free Energy 0.035332 Eh
Sum of electronic and zero-point Energies -1186.731215 Eh
Sum of electronic and thermal Energies -1186.723275 Eh
Sum of electronic and thermal Enthalpies -1186.722331 Eh
Sum of electronic and thermal Free Energies -1186.764654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8307 0.9536 2.6113 3.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6211 -58.7978 -54.0129 -0.1161 -0.3049 -2.0156

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