GENERAL INFO

Title: 000111019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88697
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: -1111.65437541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 2.6561 -0.1756 2.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3262 -50.2624 -47.7734 2.1479 1.0338 1.2070

JOB |

Energies

Energy Value Units
SCF Done: -1111.65436978 Eh
Zero-point correction 0.065086 Eh
Thermal correction to Energy 0.072138 Eh
Thermal correction to Enthalpy 0.073082 Eh
Thermal correction to Gibbs Free Energy 0.032589 Eh
Sum of electronic and zero-point Energies -1111.589284 Eh
Sum of electronic and thermal Energies -1111.582232 Eh
Sum of electronic and thermal Enthalpies -1111.581287 Eh
Sum of electronic and thermal Free Energies -1111.621781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5551 2.9192 -0.3800 2.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2280 -49.3685 -48.0409 0.5780 0.4107 1.8606

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