GENERAL INFO

Title: 000078490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -1336.11375215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7787 -0.0029 -0.0002 6.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1498 -81.2648 -83.8090 -0.0017 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1336.11375215 Eh
Zero-point correction 0.100523 Eh
Thermal correction to Energy 0.109976 Eh
Thermal correction to Enthalpy 0.110921 Eh
Thermal correction to Gibbs Free Energy 0.064713 Eh
Sum of electronic and zero-point Energies -1336.013229 Eh
Sum of electronic and thermal Energies -1336.003776 Eh
Sum of electronic and thermal Enthalpies -1336.002831 Eh
Sum of electronic and thermal Free Energies -1336.049039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.7787 0.0002 6.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2647 -82.4412 -83.8090 0.0000 0.0000 -0.0001

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