GENERAL INFO

Title: 000019160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13049
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: -1150.85683543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -1.6973 -0.0098 1.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6894 -65.0502 -52.3535 0.0355 -0.9166 0.0138

JOB |

Energies

Energy Value Units
SCF Done: -1150.85682376 Eh
Zero-point correction 0.093974 Eh
Thermal correction to Energy 0.101891 Eh
Thermal correction to Enthalpy 0.102835 Eh
Thermal correction to Gibbs Free Energy 0.059357 Eh
Sum of electronic and zero-point Energies -1150.762850 Eh
Sum of electronic and thermal Energies -1150.754933 Eh
Sum of electronic and thermal Enthalpies -1150.753988 Eh
Sum of electronic and thermal Free Energies -1150.797466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 1.6972 0.0085 1.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9206 -63.5855 -52.1219 -0.0090 0.1156 0.0211

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