GENERAL INFO

Title: 000223761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl4O2
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: -2145.97215679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0030 0.0005 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6174 -86.3673 -86.3333 1.5102 10.1737 -0.1297

JOB |

Energies

Energy Value Units
SCF Done: -2145.97213533 Eh
Zero-point correction 0.099939 Eh
Thermal correction to Energy 0.112274 Eh
Thermal correction to Enthalpy 0.113218 Eh
Thermal correction to Gibbs Free Energy 0.061044 Eh
Sum of electronic and zero-point Energies -2145.872196 Eh
Sum of electronic and thermal Energies -2145.859862 Eh
Sum of electronic and thermal Enthalpies -2145.858918 Eh
Sum of electronic and thermal Free Energies -2145.911091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0006 0.0028 0.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8650 -86.0926 -87.3612 9.8096 -3.3783 1.8891

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