GENERAL INFO

Title: 000227083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H2Cl6O
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: -3102.51892232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7772 -0.1734 1.1218 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3585 -119.7471 -120.6397 1.9164 -4.7498 2.6128

JOB |

Energies

Energy Value Units
SCF Done: -3102.51894088 Eh
Zero-point correction 0.072309 Eh
Thermal correction to Energy 0.086321 Eh
Thermal correction to Enthalpy 0.087265 Eh
Thermal correction to Gibbs Free Energy 0.030333 Eh
Sum of electronic and zero-point Energies -3102.446632 Eh
Sum of electronic and thermal Energies -3102.432620 Eh
Sum of electronic and thermal Enthalpies -3102.431676 Eh
Sum of electronic and thermal Free Energies -3102.488608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9576 0.2935 0.7270 2.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5190 -119.7452 -122.3779 1.1539 6.4557 -2.6286

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