GENERAL INFO

Title: 000055093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 6
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: -3070.29442607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4816 -1.2618 2.1958 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1498 -123.6773 -128.7370 -7.8503 3.0175 0.6749

JOB |

Energies

Energy Value Units
SCF Done: -3070.29445511 Eh
Zero-point correction 0.166609 Eh
Thermal correction to Energy 0.182226 Eh
Thermal correction to Enthalpy 0.183170 Eh
Thermal correction to Gibbs Free Energy 0.122449 Eh
Sum of electronic and zero-point Energies -3070.127846 Eh
Sum of electronic and thermal Energies -3070.112229 Eh
Sum of electronic and thermal Enthalpies -3070.111285 Eh
Sum of electronic and thermal Free Energies -3070.172006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3782 -1.6672 -1.9827 2.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6540 -122.6623 -128.1465 7.6275 2.3185 -0.9470

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