GENERAL INFO

Title: 000139053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71581
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: -1150.90578695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2013 -0.8850 1.0931 3.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5627 -58.0273 -57.3016 -1.7446 -0.2240 -1.6733

JOB |

Energies

Energy Value Units
SCF Done: -1150.90580287 Eh
Zero-point correction 0.093238 Eh
Thermal correction to Energy 0.101688 Eh
Thermal correction to Enthalpy 0.102632 Eh
Thermal correction to Gibbs Free Energy 0.058593 Eh
Sum of electronic and zero-point Energies -1150.812565 Eh
Sum of electronic and thermal Energies -1150.804115 Eh
Sum of electronic and thermal Enthalpies -1150.803170 Eh
Sum of electronic and thermal Free Energies -1150.847210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9752 -0.5240 -1.7612 3.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6448 -58.5275 -57.0226 2.2590 0.4285 2.0197

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