GENERAL INFO

Title: 000227074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl4O
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: -2183.77617526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6733 -1.0660 -0.8185 2.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5020 -94.5327 -95.4210 1.3490 -4.3126 1.9483

JOB |

Energies

Energy Value Units
SCF Done: -2183.77615282 Eh
Zero-point correction 0.092482 Eh
Thermal correction to Energy 0.103832 Eh
Thermal correction to Enthalpy 0.104776 Eh
Thermal correction to Gibbs Free Energy 0.053991 Eh
Sum of electronic and zero-point Energies -2183.683671 Eh
Sum of electronic and thermal Energies -2183.672321 Eh
Sum of electronic and thermal Enthalpies -2183.671377 Eh
Sum of electronic and thermal Free Energies -2183.722162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7819 -0.9112 -0.7739 2.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0392 -93.8768 -97.5596 2.9143 -5.6957 2.7053

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