GENERAL INFO

Title: 000247267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2N2
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: -1336.14525913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8530 -2.9573 -0.0001 3.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1869 -76.6237 -83.7043 7.3633 0.0014 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1336.14526333 Eh
Zero-point correction 0.101560 Eh
Thermal correction to Energy 0.110897 Eh
Thermal correction to Enthalpy 0.111841 Eh
Thermal correction to Gibbs Free Energy 0.065798 Eh
Sum of electronic and zero-point Energies -1336.043704 Eh
Sum of electronic and thermal Energies -1336.034367 Eh
Sum of electronic and thermal Enthalpies -1336.033422 Eh
Sum of electronic and thermal Free Energies -1336.079465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7898 3.3995 0.0001 3.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5922 -73.2007 -83.7037 -2.5721 -0.0010 0.0009

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