GENERAL INFO

Title: 000251149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6Cl4O4
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: -2562.63457885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8546 -1.8483 2.2748 3.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0601 -127.7312 -141.3312 -2.3660 6.7532 0.2145

JOB |

Energies

Energy Value Units
SCF Done: -2562.63458875 Eh
Zero-point correction 0.146344 Eh
Thermal correction to Energy 0.165920 Eh
Thermal correction to Enthalpy 0.166864 Eh
Thermal correction to Gibbs Free Energy 0.094803 Eh
Sum of electronic and zero-point Energies -2562.488244 Eh
Sum of electronic and thermal Energies -2562.468669 Eh
Sum of electronic and thermal Enthalpies -2562.467724 Eh
Sum of electronic and thermal Free Energies -2562.539786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8299 1.5972 -2.4765 3.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5099 -127.0777 -141.5087 2.7277 -7.9422 -1.9472

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