GENERAL INFO

Title: 000075850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47739
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: -1150.89392667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5824 -4.0622 1.2669 4.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2781 -57.5226 -55.5266 2.7470 2.2119 -2.7414

JOB |

Energies

Energy Value Units
SCF Done: -1150.89391545 Eh
Zero-point correction 0.091496 Eh
Thermal correction to Energy 0.100164 Eh
Thermal correction to Enthalpy 0.101108 Eh
Thermal correction to Gibbs Free Energy 0.057358 Eh
Sum of electronic and zero-point Energies -1150.802420 Eh
Sum of electronic and thermal Energies -1150.793752 Eh
Sum of electronic and thermal Enthalpies -1150.792807 Eh
Sum of electronic and thermal Free Energies -1150.836558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9860 1.8500 3.3284 4.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5273 -61.5188 -53.4806 1.6861 0.9397 -1.5387

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