GENERAL INFO

Title: 000286110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl4O4
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: -2641.07760170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3385 0.1622 0.8054 2.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5189 -167.3071 -148.1662 0.9252 8.9190 8.5491

JOB |

Energies

Energy Value Units
SCF Done: -2641.07759298 Eh
Zero-point correction 0.203389 Eh
Thermal correction to Energy 0.224395 Eh
Thermal correction to Enthalpy 0.225339 Eh
Thermal correction to Gibbs Free Energy 0.153737 Eh
Sum of electronic and zero-point Energies -2640.874204 Eh
Sum of electronic and thermal Energies -2640.853198 Eh
Sum of electronic and thermal Enthalpies -2640.852254 Eh
Sum of electronic and thermal Free Energies -2640.923856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4587 -0.1123 -0.2965 2.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8417 -168.5663 -149.7110 -1.9964 -4.9412 6.7014

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