GENERAL INFO

Title: 000011810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2607.29010189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1413 -0.0008 -0.0541 2.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7561 -113.8704 -110.1093 0.0028 0.2576 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2607.29010396 Eh
Zero-point correction 0.106424 Eh
Thermal correction to Energy 0.120114 Eh
Thermal correction to Enthalpy 0.121058 Eh
Thermal correction to Gibbs Free Energy 0.064371 Eh
Sum of electronic and zero-point Energies -2607.183680 Eh
Sum of electronic and thermal Energies -2607.169990 Eh
Sum of electronic and thermal Enthalpies -2607.169046 Eh
Sum of electronic and thermal Free Energies -2607.225733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1420 0.0010 -0.0056 2.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6513 -113.8703 -110.1186 -0.0043 0.1613 0.0000

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