GENERAL INFO

Title: 000015041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 5 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: -2756.37877720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2646 0.0011 1.4918 2.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1382 -119.6506 -125.1810 -0.0036 -3.6388 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2756.37878034 Eh
Zero-point correction 0.090354 Eh
Thermal correction to Energy 0.106171 Eh
Thermal correction to Enthalpy 0.107115 Eh
Thermal correction to Gibbs Free Energy 0.043747 Eh
Sum of electronic and zero-point Energies -2756.288426 Eh
Sum of electronic and thermal Energies -2756.272609 Eh
Sum of electronic and thermal Enthalpies -2756.271665 Eh
Sum of electronic and thermal Free Energies -2756.335034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2771 0.0018 -1.4727 2.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3760 -119.6505 -125.2456 0.0071 -4.0249 0.0015

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