GENERAL INFO

Title: 000187130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 5 N 2
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: -2640.48474140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8220 4.3254 3.0695 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5188 -104.7085 -109.5937 5.7418 4.2037 3.8948

JOB |

Energies

Energy Value Units
SCF Done: -2640.48473983 Eh
Zero-point correction 0.104026 Eh
Thermal correction to Energy 0.118316 Eh
Thermal correction to Enthalpy 0.119260 Eh
Thermal correction to Gibbs Free Energy 0.061391 Eh
Sum of electronic and zero-point Energies -2640.380714 Eh
Sum of electronic and thermal Energies -2640.366424 Eh
Sum of electronic and thermal Enthalpies -2640.365480 Eh
Sum of electronic and thermal Free Energies -2640.423349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7754 -4.5226 -3.2241 5.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5004 -100.7360 -109.5727 -2.9464 -4.4911 6.5992

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