GENERAL INFO

Title: 000025003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1150.89145147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1386 -2.1653 0.1419 2.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1801 -60.5191 -51.4494 0.3873 -0.5679 1.1026

JOB |

Energies

Energy Value Units
SCF Done: -1150.89145944 Eh
Zero-point correction 0.092165 Eh
Thermal correction to Energy 0.100703 Eh
Thermal correction to Enthalpy 0.101648 Eh
Thermal correction to Gibbs Free Energy 0.058047 Eh
Sum of electronic and zero-point Energies -1150.799294 Eh
Sum of electronic and thermal Energies -1150.790756 Eh
Sum of electronic and thermal Enthalpies -1150.789812 Eh
Sum of electronic and thermal Free Energies -1150.833413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2740 -2.4316 0.1321 2.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3326 -61.6172 -51.2965 0.4030 -0.2725 0.2013

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