GENERAL INFO

Title: 000050100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33058
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: -2759.52369897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2124 1.1540 -1.5572 1.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8602 -137.2159 -128.6036 -0.3997 0.6339 -0.8311

JOB |

Energies

Energy Value Units
SCF Done: -2759.52367957 Eh
Zero-point correction 0.129512 Eh
Thermal correction to Energy 0.145302 Eh
Thermal correction to Enthalpy 0.146247 Eh
Thermal correction to Gibbs Free Energy 0.083449 Eh
Sum of electronic and zero-point Energies -2759.394168 Eh
Sum of electronic and thermal Energies -2759.378377 Eh
Sum of electronic and thermal Enthalpies -2759.377433 Eh
Sum of electronic and thermal Free Energies -2759.440231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1994 1.5387 -1.1805 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8354 -135.5731 -129.4549 -0.7001 0.5795 -3.3573

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