GENERAL INFO

Title: 000041404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27431
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: -2759.51474784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5612 -1.1361 1.8257 4.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6064 -135.3685 -129.6766 2.1170 -2.9658 -1.0389

JOB |

Energies

Energy Value Units
SCF Done: -2759.51472983 Eh
Zero-point correction 0.129741 Eh
Thermal correction to Energy 0.145468 Eh
Thermal correction to Enthalpy 0.146412 Eh
Thermal correction to Gibbs Free Energy 0.083963 Eh
Sum of electronic and zero-point Energies -2759.384988 Eh
Sum of electronic and thermal Energies -2759.369262 Eh
Sum of electronic and thermal Enthalpies -2759.368317 Eh
Sum of electronic and thermal Free Energies -2759.430767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3811 1.7965 -1.6270 4.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7831 -133.2960 -129.8578 -5.1284 3.8119 -3.1997

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