GENERAL INFO

Title: 000005782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 4 O 2
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: -2257.76633686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6176 -2.0603 0.1682 2.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2643 -100.9014 -100.9987 9.3585 -0.7140 -0.4053

JOB |

Energies

Energy Value Units
SCF Done: -2257.76632867 Eh
Zero-point correction 0.073641 Eh
Thermal correction to Energy 0.086098 Eh
Thermal correction to Enthalpy 0.087042 Eh
Thermal correction to Gibbs Free Energy 0.031935 Eh
Sum of electronic and zero-point Energies -2257.692688 Eh
Sum of electronic and thermal Energies -2257.680231 Eh
Sum of electronic and thermal Enthalpies -2257.679286 Eh
Sum of electronic and thermal Free Energies -2257.734393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 -2.1516 -0.0099 2.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1851 -95.6080 -101.0589 -9.4382 -0.0644 -0.0121

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