GENERAL INFO

Title: 000077338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 2 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: -1413.45586921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3399 0.0000 0.0001 1.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7658 -97.3369 -97.0932 -0.0002 -0.0007 -0.0420

JOB |

Energies

Energy Value Units
SCF Done: -1413.45586869 Eh
Zero-point correction 0.134817 Eh
Thermal correction to Energy 0.146289 Eh
Thermal correction to Enthalpy 0.147233 Eh
Thermal correction to Gibbs Free Energy 0.095618 Eh
Sum of electronic and zero-point Energies -1413.321052 Eh
Sum of electronic and thermal Energies -1413.309580 Eh
Sum of electronic and thermal Enthalpies -1413.308635 Eh
Sum of electronic and thermal Free Energies -1413.360250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3397 0.0000 0.0002 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3496 -97.3436 -97.0865 0.0000 -0.0008 0.0031

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