GENERAL INFO

Title: 000087748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56947
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: -1336.14389594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0132 0.3208 0.0000 1.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2722 -80.3538 -83.7012 -7.8338 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1336.14383839 Eh
Zero-point correction 0.101024 Eh
Thermal correction to Energy 0.110394 Eh
Thermal correction to Enthalpy 0.111338 Eh
Thermal correction to Gibbs Free Energy 0.065201 Eh
Sum of electronic and zero-point Energies -1336.042814 Eh
Sum of electronic and thermal Energies -1336.033445 Eh
Sum of electronic and thermal Enthalpies -1336.032500 Eh
Sum of electronic and thermal Free Energies -1336.078638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9936 0.3763 0.0000 1.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1219 -79.5142 -83.7007 7.4038 0.0006 0.0004

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