GENERAL INFO

Title: 000271286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N2
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: -1337.36853796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7413 1.4961 -1.5962 2.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2140 -76.8291 -85.4694 4.8147 -6.0905 -2.0270

JOB |

Energies

Energy Value Units
SCF Done: -1337.36853852 Eh
Zero-point correction 0.125194 Eh
Thermal correction to Energy 0.135315 Eh
Thermal correction to Enthalpy 0.136259 Eh
Thermal correction to Gibbs Free Energy 0.087582 Eh
Sum of electronic and zero-point Energies -1337.243344 Eh
Sum of electronic and thermal Energies -1337.233223 Eh
Sum of electronic and thermal Enthalpies -1337.232279 Eh
Sum of electronic and thermal Free Energies -1337.280957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8007 -1.1198 1.8549 2.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9021 -78.9235 -84.3030 -3.8414 7.0132 -2.7012

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