GENERAL INFO

Title: 000241554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl2N2
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: -1413.45098499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9740 2.0504 0.3594 5.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9430 -90.7545 -96.9548 0.9790 0.3324 0.8302

JOB |

Energies

Energy Value Units
SCF Done: -1413.45098532 Eh
Zero-point correction 0.134879 Eh
Thermal correction to Energy 0.146369 Eh
Thermal correction to Enthalpy 0.147313 Eh
Thermal correction to Gibbs Free Energy 0.095004 Eh
Sum of electronic and zero-point Energies -1413.316107 Eh
Sum of electronic and thermal Energies -1413.304617 Eh
Sum of electronic and thermal Enthalpies -1413.303672 Eh
Sum of electronic and thermal Free Energies -1413.355981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9505 -2.1365 -0.0030 5.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6353 -90.5614 -97.0577 0.1900 0.0014 -0.0575

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