GENERAL INFO

Title: 000177651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -2339.39259370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7282 -0.9419 0.0011 3.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2919 -130.7055 -120.7597 -1.1764 0.0063 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -2339.39259829 Eh
Zero-point correction 0.166075 Eh
Thermal correction to Energy 0.181636 Eh
Thermal correction to Enthalpy 0.182580 Eh
Thermal correction to Gibbs Free Energy 0.120387 Eh
Sum of electronic and zero-point Energies -2339.226523 Eh
Sum of electronic and thermal Energies -2339.210963 Eh
Sum of electronic and thermal Enthalpies -2339.210019 Eh
Sum of electronic and thermal Free Energies -2339.272211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7039 -1.0346 -0.0011 3.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3878 -130.3592 -120.7597 2.6313 0.0068 0.0069

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