GENERAL INFO

Title: 000286450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4Cl4O
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: -2412.15639978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2246 0.0000 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9476 -137.1299 -131.0120 0.0003 0.3593 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2412.15639979 Eh
Zero-point correction 0.127195 Eh
Thermal correction to Energy 0.142347 Eh
Thermal correction to Enthalpy 0.143291 Eh
Thermal correction to Gibbs Free Energy 0.082893 Eh
Sum of electronic and zero-point Energies -2412.029205 Eh
Sum of electronic and thermal Energies -2412.014053 Eh
Sum of electronic and thermal Enthalpies -2412.013108 Eh
Sum of electronic and thermal Free Energies -2412.073507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2246 0.0000 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9479 -137.8352 -131.0118 0.0000 -0.3603 0.0000

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