GENERAL INFO

Title: 000244459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl6O4
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: -3330.37150862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3691 -0.1701 0.3559 0.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9113 -143.5426 -137.4955 3.2317 -0.5525 -4.4489

JOB |

Energies

Energy Value Units
SCF Done: -3330.37138074 Eh
Zero-point correction 0.126634 Eh
Thermal correction to Energy 0.145864 Eh
Thermal correction to Enthalpy 0.146809 Eh
Thermal correction to Gibbs Free Energy 0.074111 Eh
Sum of electronic and zero-point Energies -3330.244747 Eh
Sum of electronic and thermal Energies -3330.225516 Eh
Sum of electronic and thermal Enthalpies -3330.224572 Eh
Sum of electronic and thermal Free Energies -3330.297270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3221 -0.3909 -0.1862 0.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0526 -138.9730 -143.1182 -2.0999 3.0802 5.4492

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