GENERAL INFO

Title: 000169730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 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: -1034.32955386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2941 -1.7859 -1.8299 2.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4302 -36.0714 -36.2610 -4.2917 0.0447 1.0431

JOB |

Energies

Energy Value Units
SCF Done: -1034.32954941 Eh
Zero-point correction 0.031435 Eh
Thermal correction to Energy 0.036353 Eh
Thermal correction to Enthalpy 0.037297 Eh
Thermal correction to Gibbs Free Energy 0.002514 Eh
Sum of electronic and zero-point Energies -1034.298114 Eh
Sum of electronic and thermal Energies -1034.293196 Eh
Sum of electronic and thermal Enthalpies -1034.292252 Eh
Sum of electronic and thermal Free Energies -1034.327035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2513 1.9051 1.7372 2.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8231 -34.7089 -36.2815 4.4589 -0.2598 1.4387

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