GENERAL INFO

Title: 000070809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -3066.67913404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.3837 -3.5803 3.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0512 -125.9735 -122.7563 0.0020 -0.0031 5.6320

JOB |

Energies

Energy Value Units
SCF Done: -3066.67913884 Eh
Zero-point correction 0.098105 Eh
Thermal correction to Energy 0.112780 Eh
Thermal correction to Enthalpy 0.113724 Eh
Thermal correction to Gibbs Free Energy 0.052906 Eh
Sum of electronic and zero-point Energies -3066.581034 Eh
Sum of electronic and thermal Energies -3066.566359 Eh
Sum of electronic and thermal Enthalpies -3066.565415 Eh
Sum of electronic and thermal Free Energies -3066.626233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.4618 -3.5710 3.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0511 -126.2344 -121.6156 0.0001 0.0002 5.5592

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