GENERAL INFO

Title: 000015767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 5 O 1
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: -2643.15315278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7466 0.0007 1.7917 2.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2599 -111.2913 -108.4617 -0.0026 -6.1338 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2643.15315253 Eh
Zero-point correction 0.081539 Eh
Thermal correction to Energy 0.095361 Eh
Thermal correction to Enthalpy 0.096305 Eh
Thermal correction to Gibbs Free Energy 0.038829 Eh
Sum of electronic and zero-point Energies -2643.071614 Eh
Sum of electronic and thermal Energies -2643.057792 Eh
Sum of electronic and thermal Enthalpies -2643.056848 Eh
Sum of electronic and thermal Free Energies -2643.114324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7550 0.0002 1.7835 2.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2964 -111.2913 -108.5694 0.0020 6.5446 0.0035

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