GENERAL INFO

Title: 000010567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 2 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: -1111.63523137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 -2.1169 2.7562 3.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6703 -52.8505 -47.6818 -2.8184 1.5136 0.8199

JOB |

Energies

Energy Value Units
SCF Done: -1111.63526120 Eh
Zero-point correction 0.064223 Eh
Thermal correction to Energy 0.071471 Eh
Thermal correction to Enthalpy 0.072415 Eh
Thermal correction to Gibbs Free Energy 0.031236 Eh
Sum of electronic and zero-point Energies -1111.571039 Eh
Sum of electronic and thermal Energies -1111.563790 Eh
Sum of electronic and thermal Enthalpies -1111.562846 Eh
Sum of electronic and thermal Free Energies -1111.604025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0883 1.2491 2.9973 3.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2417 -53.5572 -48.4489 -1.6835 -2.6538 -2.5931

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