GENERAL INFO

Title: 000116891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 Cl 6 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: -3410.61357274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2100 0.0466 0.7976 0.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2871 -174.4002 -175.1209 4.4626 0.9900 -5.3381

JOB |

Energies

Energy Value Units
SCF Done: -3410.61354742 Eh
Zero-point correction 0.186139 Eh
Thermal correction to Energy 0.207592 Eh
Thermal correction to Enthalpy 0.208536 Eh
Thermal correction to Gibbs Free Energy 0.130954 Eh
Sum of electronic and zero-point Energies -3410.427408 Eh
Sum of electronic and thermal Energies -3410.405955 Eh
Sum of electronic and thermal Enthalpies -3410.405011 Eh
Sum of electronic and thermal Free Energies -3410.482593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3029 0.4201 -0.6440 0.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1148 -178.6542 -170.4386 -5.1958 -1.3044 2.8594

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