GENERAL INFO

Title: 000060553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 4 O 2
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: -2182.84791217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9813 -0.9757 0.0141 2.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9639 -97.2359 -93.9565 -5.7335 -0.1327 -0.2981

JOB |

Energies

Energy Value Units
SCF Done: -2182.84794569 Eh
Zero-point correction 0.083945 Eh
Thermal correction to Energy 0.096395 Eh
Thermal correction to Enthalpy 0.097339 Eh
Thermal correction to Gibbs Free Energy 0.041865 Eh
Sum of electronic and zero-point Energies -2182.764001 Eh
Sum of electronic and thermal Energies -2182.751551 Eh
Sum of electronic and thermal Enthalpies -2182.750607 Eh
Sum of electronic and thermal Free Energies -2182.806081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7961 -1.2846 0.0138 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5724 -94.6457 -93.9381 -8.4262 -0.1489 0.0664

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