GENERAL INFO

Title: 000177593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -1148.46042091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3932 0.0002 -0.0001 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0354 -48.7130 -55.1903 -0.0007 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1148.46042091 Eh
Zero-point correction 0.049630 Eh
Thermal correction to Energy 0.055752 Eh
Thermal correction to Enthalpy 0.056697 Eh
Thermal correction to Gibbs Free Energy 0.018330 Eh
Sum of electronic and zero-point Energies -1148.410791 Eh
Sum of electronic and thermal Energies -1148.404668 Eh
Sum of electronic and thermal Enthalpies -1148.403724 Eh
Sum of electronic and thermal Free Energies -1148.442091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3932 0.0001 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7129 -53.7696 -55.1903 0.0001 0.0001 0.0001

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