GENERAL INFO

Title: 000275400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl4O2
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: -2526.53652281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.5658 -0.0007 0.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9845 -147.4151 -141.5838 -0.0209 -17.0586 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2526.53650346 Eh
Zero-point correction 0.157692 Eh
Thermal correction to Energy 0.175901 Eh
Thermal correction to Enthalpy 0.176845 Eh
Thermal correction to Gibbs Free Energy 0.107313 Eh
Sum of electronic and zero-point Energies -2526.378811 Eh
Sum of electronic and thermal Energies -2526.360603 Eh
Sum of electronic and thermal Enthalpies -2526.359658 Eh
Sum of electronic and thermal Free Energies -2526.429191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 -0.5661 0.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5671 -137.0018 -147.6694 -16.3763 0.0004 -0.0005

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