GENERAL INFO

Title: 000041362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.51657861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3171 -0.7400 1.7037 2.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0760 -134.2501 -129.5362 -5.3898 -2.3118 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -2759.51655241 Eh
Zero-point correction 0.129551 Eh
Thermal correction to Energy 0.145347 Eh
Thermal correction to Enthalpy 0.146292 Eh
Thermal correction to Gibbs Free Energy 0.083435 Eh
Sum of electronic and zero-point Energies -2759.387002 Eh
Sum of electronic and thermal Energies -2759.371205 Eh
Sum of electronic and thermal Enthalpies -2759.370261 Eh
Sum of electronic and thermal Free Energies -2759.433118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2964 0.5974 -1.7859 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2173 -133.3806 -128.7961 5.8846 3.7549 0.1978

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