GENERAL INFO

Title: 000119520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2375.14206932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6290 1.4908 0.0988 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9362 -129.7125 -124.2687 2.7916 4.0213 2.6719

JOB |

Energies

Energy Value Units
SCF Done: -2375.14209182 Eh
Zero-point correction 0.140942 Eh
Thermal correction to Energy 0.156554 Eh
Thermal correction to Enthalpy 0.157498 Eh
Thermal correction to Gibbs Free Energy 0.095564 Eh
Sum of electronic and zero-point Energies -2375.001150 Eh
Sum of electronic and thermal Energies -2374.985538 Eh
Sum of electronic and thermal Enthalpies -2374.984594 Eh
Sum of electronic and thermal Free Energies -2375.046528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2948 -1.9218 -0.4318 3.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3651 -126.0618 -126.6225 2.8079 -2.1616 -4.2570

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