GENERAL INFO

Title: 000211578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl5O2
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: -2756.37209259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4446 1.2418 -1.1927 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9531 -112.1621 -125.0953 -0.9422 0.2234 -2.1790

JOB |

Energies

Energy Value Units
SCF Done: -2756.37206964 Eh
Zero-point correction 0.090618 Eh
Thermal correction to Energy 0.105777 Eh
Thermal correction to Enthalpy 0.106721 Eh
Thermal correction to Gibbs Free Energy 0.044460 Eh
Sum of electronic and zero-point Energies -2756.281452 Eh
Sum of electronic and thermal Energies -2756.266293 Eh
Sum of electronic and thermal Enthalpies -2756.265348 Eh
Sum of electronic and thermal Free Energies -2756.327610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4175 -1.4439 -0.9784 2.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8747 -111.4627 -125.4812 -1.6102 -0.4491 -0.1090

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