GENERAL INFO

Title: 000021417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 4 O 1
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: -2223.05948181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3157 0.1489 1.5659 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4010 -99.5303 -102.2979 2.9411 -4.1320 4.9646

JOB |

Energies

Energy Value Units
SCF Done: -2223.05946052 Eh
Zero-point correction 0.119676 Eh
Thermal correction to Energy 0.132774 Eh
Thermal correction to Enthalpy 0.133719 Eh
Thermal correction to Gibbs Free Energy 0.078330 Eh
Sum of electronic and zero-point Energies -2222.939785 Eh
Sum of electronic and thermal Energies -2222.926686 Eh
Sum of electronic and thermal Enthalpies -2222.925742 Eh
Sum of electronic and thermal Free Energies -2222.981131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3260 0.2635 -1.5417 2.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2880 -98.6676 -102.5824 -2.6023 -4.2316 -4.4842

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