GENERAL INFO

Title: 000085563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54164
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: -1150.89370392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2982 -2.7637 0.2719 2.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8099 -55.9728 -53.1719 5.5220 -0.3446 0.0720

JOB |

Energies

Energy Value Units
SCF Done: -1150.89369832 Eh
Zero-point correction 0.093069 Eh
Thermal correction to Energy 0.101612 Eh
Thermal correction to Enthalpy 0.102557 Eh
Thermal correction to Gibbs Free Energy 0.056578 Eh
Sum of electronic and zero-point Energies -1150.800629 Eh
Sum of electronic and thermal Energies -1150.792086 Eh
Sum of electronic and thermal Enthalpies -1150.791142 Eh
Sum of electronic and thermal Free Energies -1150.837120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 -2.7618 0.2464 2.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9795 -56.2710 -53.1503 5.4486 -0.1726 -0.0691

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