GENERAL INFO

Title: 000066473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -2452.42547950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3680 -137.6178 -145.6055 0.0001 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2452.42547950 Eh
Zero-point correction 0.165294 Eh
Thermal correction to Energy 0.180987 Eh
Thermal correction to Enthalpy 0.181931 Eh
Thermal correction to Gibbs Free Energy 0.121374 Eh
Sum of electronic and zero-point Energies -2452.260186 Eh
Sum of electronic and thermal Energies -2452.244492 Eh
Sum of electronic and thermal Enthalpies -2452.243548 Eh
Sum of electronic and thermal Free Energies -2452.304106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3680 -137.6178 -145.6055 0.0002 0.0001 -0.0004

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