GENERAL INFO

Title: 000275870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H4Cl4O2
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: -2525.34166665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8546 0.0000 -0.0147 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2592 -152.7074 -140.8149 0.0001 0.0236 0.0161

JOB |

Energies

Energy Value Units
SCF Done: -2525.34166665 Eh
Zero-point correction 0.137030 Eh
Thermal correction to Energy 0.151909 Eh
Thermal correction to Enthalpy 0.152854 Eh
Thermal correction to Gibbs Free Energy 0.094137 Eh
Sum of electronic and zero-point Energies -2525.204636 Eh
Sum of electronic and thermal Energies -2525.189757 Eh
Sum of electronic and thermal Enthalpies -2525.188813 Eh
Sum of electronic and thermal Free Energies -2525.247529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8546 0.0000 -0.0147 2.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2439 -152.7075 -140.8149 0.0001 -0.0335 -0.0161

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