GENERAL INFO

Title: 000091717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4
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: -2300.14904137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 -0.7597 -1.7941 2.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0274 -121.7819 -118.1279 1.5036 -6.0967 1.4090

JOB |

Energies

Energy Value Units
SCF Done: -2300.14902142 Eh
Zero-point correction 0.139489 Eh
Thermal correction to Energy 0.153837 Eh
Thermal correction to Enthalpy 0.154781 Eh
Thermal correction to Gibbs Free Energy 0.095950 Eh
Sum of electronic and zero-point Energies -2300.009533 Eh
Sum of electronic and thermal Energies -2299.995185 Eh
Sum of electronic and thermal Enthalpies -2299.994241 Eh
Sum of electronic and thermal Free Energies -2300.053071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9047 1.5420 1.2266 2.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3981 -119.2022 -120.0967 1.9748 6.4738 2.8789

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