GENERAL INFO

Title: 000183555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 4 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: -2370.24049797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 -3.9848 1.1798 4.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3758 -130.4437 -124.1847 9.3116 -6.8503 0.7007

JOB |

Energies

Energy Value Units
SCF Done: -2370.24050338 Eh
Zero-point correction 0.121130 Eh
Thermal correction to Energy 0.136748 Eh
Thermal correction to Enthalpy 0.137692 Eh
Thermal correction to Gibbs Free Energy 0.075608 Eh
Sum of electronic and zero-point Energies -2370.119373 Eh
Sum of electronic and thermal Energies -2370.103756 Eh
Sum of electronic and thermal Enthalpies -2370.102811 Eh
Sum of electronic and thermal Free Energies -2370.164895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 -3.8858 -1.4312 4.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2049 -130.3637 -126.1135 11.5800 0.1141 -3.5431

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